[3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid

C38H59N7O8 — CID 129071784

IUPAC[3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(CO)Cc1cccc(NC(=O)O)c1)OC)N(C)C(=O)C(Nc1ncccn1)C(C)C
InChIInChI=1S/C38H59N7O8/c1-9-24(4)33(44(6)36(49)32(23(2)3)43-37-39-16-12-17-40-37)30(52-7)21-31(47)45-18-11-15-29(45)34(53-8)25(5)35(48)41-28(22-46)20-26-13-10-14-27(19-26)42-38(50)51/h10,12-14,16-17,19,23-25,28-30,32-34,42,46H,9,11,15,18,20-22H2,1-8H3,(H,41,48)(H,50,51)(H,39,40,43)/t24-,25+,28?,29?,30+,32?,33-,34+/m0/s1
InChIKeyJBEJJTJBHQEBDB-WKVOPOTKSA-N
MW741.93 g/mol
LogP3.64
Rot. Bonds20

About [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid

[3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid (PubChem CID 129071784) has the molecular formula C38H59N7O8 and a molecular weight of 741.93 g/mol. Its IUPAC name is [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
PubChem CID129071784
Molecular FormulaC38H59N7O8
Molecular Weight741.93 g/mol
Exact Mass741.44
IUPAC Name[3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(CO)Cc1cccc(NC(=O)O)c1)OC)N(C)C(=O)C(Nc1ncccn1)C(C)C
InChIInChI=1S/C38H59N7O8/c1-9-24(4)33(44(6)36(49)32(23(2)3)43-37-39-16-12-17-40-37)30(52-7)21-31(47)45-18-11-15-29(45)34(53-8)25(5)35(48)41-28(22-46)20-26-13-10-14-27(19-26)42-38(50)51/h10,12-14,16-17,19,23-25,28-30,32-34,42,46H,9,11,15,18,20-22H2,1-8H3,(H,41,48)(H,50,51)(H,39,40,43)/t24-,25+,28?,29?,30+,32?,33-,34+/m0/s1
InChIKeyJBEJJTJBHQEBDB-WKVOPOTKSA-N
XLogP3.64
TPSA195.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.93
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid with MolForge

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Related Compounds

[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
CID 138697319
[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
CID 118175022
tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118585396
N-[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide
CID 134562702
N-[1-[[1-[2-[3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123915926
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118577733
(2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 118585361
(2R)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
CID 118577520
(2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
CID 118577522
(2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 122531694
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide
CID 168957771
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 176630435

Frequently Asked Questions

What is the IUPAC name of [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?
The IUPAC name of [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid (CID 129071784) is [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?
The canonical SMILES for [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(CO)Cc1cccc(NC(=O)O)c1)OC)N(C)C(=O)C(Nc1ncccn1)C(C)C.
What is the InChIKey of [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?
The InChIKey is JBEJJTJBHQEBDB-WKVOPOTKSA-N. The full InChI is InChI=1S/C38H59N7O8/c1-9-24(4)33(44(6)36(49)32(23(2)3)43-37-39-16-12-17-40-37)30(52-7)21-31(47)45-18-11-15-29(45)34(53-8)25(5)35(48)41-28(22-46)20-26-13-10-14-27(19-26)42-38(50)51/h10,12-14,16-17,19,23-25,28-30,32-34,42,46H,9,11,15,18,20-22H2,1-8H3,(H,41,48)(H,50,51)(H,39,40,43)/t24-,25+,28?,29?,30+,32?,33-,34+/m0/s1.
What are the key properties of [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?
[3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid has a molecular weight of 741.93 g/mol, XLogP of 3.64, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid is sourced from PubChem (CID 129071784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).