(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate

C33H44Cl2N4O6S — CID 156857762

IUPAC(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
SMILESCON(C)C(=O)[C@H](CCC(=O)N(C)CCc1ccccc1Cl)NC(=O)[C@H](CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C33H44Cl2N4O6S/c1-38(19-18-25-13-7-8-15-27(25)35)30(40)17-16-28(32(42)39(2)44-3)36-31(41)29(21-23-10-5-4-6-11-23)46-37-33(43)45-22-24-12-9-14-26(34)20-24/h7-9,12-15,20,23,28-29H,4-6,10-11,16-19,21-22H2,1-3H3,(H,36,41)(H,37,43)/t28-,29-/m0/s1
InChIKeyXESHXSAVQCZAGU-VMPREFPWSA-N
MW695.71 g/mol
LogP6.19
Rot. Bonds16

About (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate

(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate (PubChem CID 156857762) has the molecular formula C33H44Cl2N4O6S and a molecular weight of 695.71 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
PubChem CID156857762
Molecular FormulaC33H44Cl2N4O6S
Molecular Weight695.71 g/mol
Exact Mass694.24
IUPAC Name(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
SMILESCON(C)C(=O)[C@H](CCC(=O)N(C)CCc1ccccc1Cl)NC(=O)[C@H](CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C33H44Cl2N4O6S/c1-38(19-18-25-13-7-8-15-27(25)35)30(40)17-16-28(32(42)39(2)44-3)36-31(41)29(21-23-10-5-4-6-11-23)46-37-33(43)45-22-24-12-9-14-26(34)20-24/h7-9,12-15,20,23,28-29H,4-6,10-11,16-19,21-22H2,1-3H3,(H,36,41)(H,37,43)/t28-,29-/m0/s1
InChIKeyXESHXSAVQCZAGU-VMPREFPWSA-N
XLogP6.19
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.71
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate with MolForge

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Related Compounds

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-[ethyl(2-phenylethyl)amino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]sulfanylcarbamate
CID 156857980
(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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156858295
(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
(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
(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid
CID 156858027
(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 156858318
[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate
CID 168741334
(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
(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
methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate
CID 156884347
ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate
CID 168741249

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate (CID 156857762) is (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate is CON(C)C(=O)[C@H](CCC(=O)N(C)CCc1ccccc1Cl)NC(=O)[C@H](CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?
The InChIKey is XESHXSAVQCZAGU-VMPREFPWSA-N. The full InChI is InChI=1S/C33H44Cl2N4O6S/c1-38(19-18-25-13-7-8-15-27(25)35)30(40)17-16-28(32(42)39(2)44-3)36-31(41)29(21-23-10-5-4-6-11-23)46-37-33(43)45-22-24-12-9-14-26(34)20-24/h7-9,12-15,20,23,28-29H,4-6,10-11,16-19,21-22H2,1-3H3,(H,36,41)(H,37,43)/t28-,29-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate has a molecular weight of 695.71 g/mol, XLogP of 6.19, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate is sourced from PubChem (CID 156857762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).