(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid

C23H31ClN2O7 — CID 156858318

IUPAC(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C23H31ClN2O7/c1-32-22(30)18(10-11-20(27)28)25-21(29)19(13-15-6-3-2-4-7-15)26-23(31)33-14-16-8-5-9-17(24)12-16/h5,8-9,12,15,18-19H,2-4,6-7,10-11,13-14H2,1H3,(H,25,29)(H,26,31)(H,27,28)/t18-,19-/m0/s1
InChIKeyFCDUTCMNZFHDDR-OALUTQOASA-N
MW482.96 g/mol
LogP3.43
Rot. Bonds11

About (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 156858318) has the molecular formula C23H31ClN2O7 and a molecular weight of 482.96 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID156858318
Molecular FormulaC23H31ClN2O7
Molecular Weight482.96 g/mol
Exact Mass482.18
IUPAC Name(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C23H31ClN2O7/c1-32-22(30)18(10-11-20(27)28)25-21(29)19(13-15-6-3-2-4-7-15)26-23(31)33-14-16-8-5-9-17(24)12-16/h5,8-9,12,15,18-19H,2-4,6-7,10-11,13-14H2,1H3,(H,25,29)(H,26,31)(H,27,28)/t18-,19-/m0/s1
InChIKeyFCDUTCMNZFHDDR-OALUTQOASA-N
XLogP3.43
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid with MolForge

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Related Compounds

methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 156884266
methyl 2-[[2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 175380095
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 156858029
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156858295
(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156858367
(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166748743
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166748899
(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid
CID 156858027
(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 23383098
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 175380241
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 166748669
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884137

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 156858318) is (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is FCDUTCMNZFHDDR-OALUTQOASA-N. The full InChI is InChI=1S/C23H31ClN2O7/c1-32-22(30)18(10-11-20(27)28)25-21(29)19(13-15-6-3-2-4-7-15)26-23(31)33-14-16-8-5-9-17(24)12-16/h5,8-9,12,15,18-19H,2-4,6-7,10-11,13-14H2,1H3,(H,25,29)(H,26,31)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 482.96 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 156858318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).