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Lypressin Acetate 50mg

CAT: 0628-A17987-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A17987-50Size:50 mg
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CAS Number
50-57-7

Chemical Information

Lypressin

(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide is a cyclic peptide.

CAS Number50-57-7
PubChem CID644076
IUPAC Name(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-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]pyrrolidine-2-carboxamide
Molecular FormulaC46H65N13O12S2
Molecular Weight1056.2
XLogP-3.9
Topological Polar Surface Area476
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count16
Rotatable Bond Count19
Heavy Atom Count73
Formal Charge0
Complexity1960
SMILES
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)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N
InChI
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
BJFIDCADFRDPIO-DZCXQCEKSA-N
Chemical Structure
2D Structure
2D structure of Lypressin
CAS: 50-57-7
CID: 644076
Formula: C46H65N13O12S2
MW: 1056.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1056.2
XLogP3-3.9
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count16
Rotatable Bond Count19
Exact Mass1055.43170691
Monoisotopic Mass1055.43170691
Topological Polar Surface Area476 Ų
Heavy Atom Count73
Formal Charge0
Complexity1960
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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