(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid

C30H47N3O8 — CID 15954573

IUPAC(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid
SMILESCOc1ccc(CCNC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H47N3O8/c1-30(2,3)41-29(39)33-24(18-21-8-6-5-7-9-21)25(34)19-26(35)32-23(14-15-27(36)37)28(38)31-17-16-20-10-12-22(40-4)13-11-20/h10-13,21,23-25,34H,5-9,14-19H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t23-,24-,25-/m0/s1
InChIKeyVBZVQVCMTIFIGB-SDHOMARFSA-N
MW577.72 g/mol
LogP3.32
Rot. Bonds15

About (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid

(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 15954573) has the molecular formula C30H47N3O8 and a molecular weight of 577.72 g/mol. Its IUPAC name is (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid
PubChem CID15954573
Molecular FormulaC30H47N3O8
Molecular Weight577.72 g/mol
Exact Mass577.34
IUPAC Name(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid
SMILESCOc1ccc(CCNC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H47N3O8/c1-30(2,3)41-29(39)33-24(18-21-8-6-5-7-9-21)25(34)19-26(35)32-23(14-15-27(36)37)28(38)31-17-16-20-10-12-22(40-4)13-11-20/h10-13,21,23-25,34H,5-9,14-19H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t23-,24-,25-/m0/s1
InChIKeyVBZVQVCMTIFIGB-SDHOMARFSA-N
XLogP3.32
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid
CID 15954567
methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate
CID 5279074
(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid
CID 5279072
(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(furan-2-yl)propylamino]-5-oxopentanoic acid
CID 5279069
(4S)-4-(3-cyclopentylpropanoylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 507527
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781639
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 10769925

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid (CID 15954573) is (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid is COc1ccc(CCNC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is VBZVQVCMTIFIGB-SDHOMARFSA-N. The full InChI is InChI=1S/C30H47N3O8/c1-30(2,3)41-29(39)33-24(18-21-8-6-5-7-9-21)25(34)19-26(35)32-23(14-15-27(36)37)28(38)31-17-16-20-10-12-22(40-4)13-11-20/h10-13,21,23-25,34H,5-9,14-19H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t23-,24-,25-/m0/s1.
What are the key properties of (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid?
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 577.72 g/mol, XLogP of 3.32, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 15954573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).