[(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

C34H49ClN3O8P — CID 166748667

IUPAC[(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
SMILESCCOP(=O)(OCC)C(O)[C@H](CCC(=O)N(C)Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)OC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C34H49ClN3O8P/c1-4-44-47(43,45-5-2)33(41)29(19-20-31(39)38(3)24-26-15-10-7-11-16-26)37-32(40)30(22-25-13-8-6-9-14-25)46-34(42)36-23-27-17-12-18-28(35)21-27/h7,10-12,15-18,21,25,29-30,33,41H,4-6,8-9,13-14,19-20,22-24H2,1-3H3,(H,36,42)(H,37,40)/t29-,30-,33?/m0/s1
InChIKeyGNOPJPZHUKATDB-BVKSZRQYSA-N
MW694.21 g/mol
LogP6.41
Rot. Bonds18

About [(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

[(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 (PubChem CID 166748667) has the molecular formula C34H49ClN3O8P and a molecular weight of 694.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166748667
Molecular FormulaC34H49ClN3O8P
Molecular Weight694.21 g/mol
Exact Mass693.29
IUPAC Name[(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
SMILESCCOP(=O)(OCC)C(O)[C@H](CCC(=O)N(C)Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)OC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C34H49ClN3O8P/c1-4-44-47(43,45-5-2)33(41)29(19-20-31(39)38(3)24-26-15-10-7-11-16-26)37-32(40)30(22-25-13-8-6-9-14-25)46-34(42)36-23-27-17-12-18-28(35)21-27/h7,10-12,15-18,21,25,29-30,33,41H,4-6,8-9,13-14,19-20,22-24H2,1-3H3,(H,36,42)(H,37,40)/t29-,30-,33?/m0/s1
InChIKeyGNOPJPZHUKATDB-BVKSZRQYSA-N
XLogP6.41
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.21
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate
CID 168741249
(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
(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid
CID 156858027
(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 166748668
(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
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066
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
(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
[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate
CID 168741334
(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-amino-N-[(3-chlorophenyl)methyl]-4-cyclohexyl-2-hydroxybutanamide;hydrochloride
CID 21199079

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOP(=O)(OCC)C(O)[C@H](CCC(=O)N(C)Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)OC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of [(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?
The InChIKey is GNOPJPZHUKATDB-BVKSZRQYSA-N. The full InChI is InChI=1S/C34H49ClN3O8P/c1-4-44-47(43,45-5-2)33(41)29(19-20-31(39)38(3)24-26-15-10-7-11-16-26)37-32(40)30(22-25-13-8-6-9-14-25)46-34(42)36-23-27-17-12-18-28(35)21-27/h7,10-12,15-18,21,25,29-30,33,41H,4-6,8-9,13-14,19-20,22-24H2,1-3H3,(H,36,42)(H,37,40)/t29-,30-,33?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 694.21 g/mol, XLogP of 6.41, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166748667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).