NHS-MMAF

CAT: 0607-BA2701-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2701-5Size:5 mg

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CAS Number

1404073-19-3

Molecular Formula

C49H78N6O12

Molecular Weight

943.18

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Nhs-mmaf

CAS Number	1404073-19-3
PubChem CID	89157558
IUPAC Name	(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Molecular Formula	C49H78N6O12
Molecular Weight	943.2
XLogP	2.6
Topological Polar Surface Area	222
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	29
Heavy Atom Count	67
Formal Charge	0
Complexity	1660

SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)ON3C(=O)CCC3=O

InChI

InChI=1S/C49H78N6O12/c1-12-32(6)44(37(65-10)29-40(58)54-27-19-22-36(54)45(66-11)33(7)46(60)50-35(49(63)64)28-34-20-15-13-16-21-34)53(9)48(62)42(30(2)3)51-47(61)43(31(4)5)52(8)26-18-14-17-23-41(59)67-55-38(56)24-25-39(55)57/h13,15-16,20-21,30-33,35-37,42-45H,12,14,17-19,22-29H2,1-11H3,(H,50,60)(H,51,61)(H,63,64)/t32-,33+,35-,36-,37+,42-,43-,44-,45+/m0/s1

InChIKey

HANHTXBATRQQFL-YTVPMEHESA-N

Chemical Structure

2D Structure

CAS: 1404073-19-3

CID: 89157558

Formula: C49H78N6O12

MW: 943.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	943.2
XLogP3	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	29
Exact Mass	942.56777194
Monoisotopic Mass	942.56777194
Topological Polar Surface Area	222 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1660
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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