ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate

C32H52ClN4O10P — CID 168741249

IUPACethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate
SMILESCCOC(=O)NCCN(C)C(=O)CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)P(=O)(OCC)OCC
InChIInChI=1S/C32H52ClN4O10P/c1-5-44-31(41)34-18-19-37(4)28(38)17-16-26(30(40)48(43,46-6-2)47-7-3)35-29(39)27(21-23-12-9-8-10-13-23)36-32(42)45-22-24-14-11-15-25(33)20-24/h11,14-15,20,23,26-27,30,40H,5-10,12-13,16-19,21-22H2,1-4H3,(H,34,41)(H,35,39)(H,36,42)/t26-,27-,30?/m0/s1
InChIKeyKXEBAKIAIJNXRD-WPVVHWIUSA-N
MW719.21 g/mol
LogP4.96
Rot. Bonds20

About ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate

ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate (PubChem CID 168741249) has the molecular formula C32H52ClN4O10P and a molecular weight of 719.21 g/mol. Its IUPAC name is ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate
PubChem CID168741249
Molecular FormulaC32H52ClN4O10P
Molecular Weight719.21 g/mol
Exact Mass718.31
IUPAC Nameethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate
SMILESCCOC(=O)NCCN(C)C(=O)CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)P(=O)(OCC)OCC
InChIInChI=1S/C32H52ClN4O10P/c1-5-44-31(41)34-18-19-37(4)28(38)17-16-26(30(40)48(43,46-6-2)47-7-3)35-29(39)27(21-23-12-9-8-10-13-23)36-32(42)45-22-24-14-11-15-25(33)20-24/h11,14-15,20,23,26-27,30,40H,5-10,12-13,16-19,21-22H2,1-4H3,(H,34,41)(H,35,39)(H,36,42)/t26-,27-,30?/m0/s1
InChIKeyKXEBAKIAIJNXRD-WPVVHWIUSA-N
XLogP4.96
TPSA181.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.21
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate with MolForge

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Related Compounds

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166756291
(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
(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)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl] N-[(3-chlorophenyl)methyl]carbamate
CID 166748667
(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-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166748743
[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate
CID 168741334
(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 156858318
(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-[(2R)-1-[[1-diethoxyphosphoryl-1-hydroxy-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156883725
(3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate
CID 156884405
benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 72714725

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate (CID 168741249) is ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate is CCOC(=O)NCCN(C)C(=O)CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)P(=O)(OCC)OCC.
What is the InChIKey of ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate?
The InChIKey is KXEBAKIAIJNXRD-WPVVHWIUSA-N. The full InChI is InChI=1S/C32H52ClN4O10P/c1-5-44-31(41)34-18-19-37(4)28(38)17-16-26(30(40)48(43,46-6-2)47-7-3)35-29(39)27(21-23-12-9-8-10-13-23)36-32(42)45-22-24-14-11-15-25(33)20-24/h11,14-15,20,23,26-27,30,40H,5-10,12-13,16-19,21-22H2,1-4H3,(H,34,41)(H,35,39)(H,36,42)/t26-,27-,30?/m0/s1.
What are the key properties of ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate?
ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate has a molecular weight of 719.21 g/mol, XLogP of 4.96, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 168741249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).