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Terlipressin Acetate

CAT: 0127-BUP10242-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
1884420-36-3
Synonyms
Terlipressin acetate anhydrous, Terlipressin diacetate anhydrous
Purity
=98%
Smiles
CC(O)=O.CC(O)=O.[H][C@@]1(Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)CNC(=O)CNC(=O)CN

Chemical Information

Terlipressin Acetate

See also: Terlipressin (has active moiety).

CAS Number1884420-36-3
PubChem CID72941948
IUPAC Nameacetic acid;(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC56H82N16O19S2
Molecular Weight1347.5
Topological Polar Surface Area638
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count23
Rotatable Bond Count25
Heavy Atom Count93
Formal Charge0
Complexity2410
SMILES
CC(=O)O.CC(=O)O.C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N
InChI
InChI=1S/C52H74N16O15S2.2C2H4O2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37;2*1-2(3)4/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80);2*1H3,(H,3,4)/t31-,32-,33-,34-,35-,36-,37-,38-;;/m0../s1
InChIKey
WNFVFDPQEHRNTC-LWCZBKQBSA-N
Chemical Structure
2D Structure
2D structure of Terlipressin Acetate
CAS: 1884420-36-3
CID: 72941948
Formula: C56H82N16O19S2
MW: 1347.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1347.5
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count23
Rotatable Bond Count25
Exact Mass1346.53835680
Monoisotopic Mass1346.53835680
Topological Polar Surface Area638 Ų
Heavy Atom Count93
Formal Charge0
Complexity2410
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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