[(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C29H41N3O7 — CID 70050479

IUPAC[(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC1(C)CCC(O)C1(O)C(=O)N[C@@H](Cc1ccccc1)C(O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C29H41N3O7/c1-28(2)14-13-25(35)29(28,39)26(36)31-21(15-19-9-5-3-6-10-19)23(33)17-30-18-24(34)22(32-27(37)38)16-20-11-7-4-8-12-20/h3-12,21-25,30,32-35,39H,13-18H2,1-2H3,(H,31,36)(H,37,38)/t21-,22-,23?,24+,25?,29?/m0/s1
InChIKeyVJKSEMUOHXSLIL-MORLLNGCSA-N
MW543.66 g/mol
LogP0.82
Rot. Bonds13

About [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 70050479) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID70050479
Molecular FormulaC29H41N3O7
Molecular Weight543.66 g/mol
Exact Mass543.29
IUPAC Name[(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC1(C)CCC(O)C1(O)C(=O)N[C@@H](Cc1ccccc1)C(O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C29H41N3O7/c1-28(2)14-13-25(35)29(28,39)26(36)31-21(15-19-9-5-3-6-10-19)23(33)17-30-18-24(34)22(32-27(37)38)16-20-11-7-4-8-12-20/h3-12,21-25,30,32-35,39H,13-18H2,1-2H3,(H,31,36)(H,37,38)/t21-,22-,23?,24+,25?,29?/m0/s1
InChIKeyVJKSEMUOHXSLIL-MORLLNGCSA-N
XLogP0.82
TPSA171.38 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 50.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56976325
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
CID 69007970
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817
N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 70051236
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 70050479) is [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC1(C)CCC(O)C1(O)C(=O)N[C@@H](Cc1ccccc1)C(O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is VJKSEMUOHXSLIL-MORLLNGCSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-28(2)14-13-25(35)29(28,39)26(36)31-21(15-19-9-5-3-6-10-19)23(33)17-30-18-24(34)22(32-27(37)38)16-20-11-7-4-8-12-20/h3-12,21-25,30,32-35,39H,13-18H2,1-2H3,(H,31,36)(H,37,38)/t21-,22-,23?,24+,25?,29?/m0/s1.
What are the key properties of [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 543.66 g/mol, XLogP of 0.82, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70050479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).