(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

C34H47ClN4O6S — CID 156857980

IUPAC(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
SMILESCCN(CCc1ccccc1)C(=O)CC[C@H](NC(=O)[C@H](CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1)C(=O)N(C)OC
InChIInChI=1S/C34H47ClN4O6S/c1-4-39(21-20-25-12-7-5-8-13-25)31(40)19-18-29(33(42)38(2)44-3)36-32(41)30(23-26-14-9-6-10-15-26)46-37-34(43)45-24-27-16-11-17-28(35)22-27/h5,7-8,11-13,16-17,22,26,29-30H,4,6,9-10,14-15,18-21,23-24H2,1-3H3,(H,36,41)(H,37,43)/t29-,30-/m0/s1
InChIKeyPWOFACOEWJVAKL-KYJUHHDHSA-N
MW675.29 g/mol
LogP5.93
Rot. Bonds17

About (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

(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 (PubChem CID 156857980) has the molecular formula C34H47ClN4O6S and a molecular weight of 675.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156857980
Molecular FormulaC34H47ClN4O6S
Molecular Weight675.29 g/mol
Exact Mass674.29
IUPAC Name(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
SMILESCCN(CCc1ccccc1)C(=O)CC[C@H](NC(=O)[C@H](CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1)C(=O)N(C)OC
InChIInChI=1S/C34H47ClN4O6S/c1-4-39(21-20-25-12-7-5-8-13-25)31(40)19-18-29(33(42)38(2)44-3)36-32(41)30(23-26-14-9-6-10-15-26)46-37-34(43)45-24-27-16-11-17-28(35)22-27/h5,7-8,11-13,16-17,22,26,29-30H,4,6,9-10,14-15,18-21,23-24H2,1-3H3,(H,36,41)(H,37,43)/t29-,30-/m0/s1
InChIKeyPWOFACOEWJVAKL-KYJUHHDHSA-N
XLogP5.93
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.29
LogP ≤ 55.93
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)-3-cyclohexyl-1-[[(2S)-5-[ethyl(2-phenylethyl)amino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]sulfanylcarbamate with MolForge

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Related Compounds

(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
(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
(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)-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
(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 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
(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 166748715
(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
[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate
CID 168741334

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CCc1ccccc1)C(=O)CC[C@H](NC(=O)[C@H](CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1)C(=O)N(C)OC.
What is the InChIKey of (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?
The InChIKey is PWOFACOEWJVAKL-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H47ClN4O6S/c1-4-39(21-20-25-12-7-5-8-13-25)31(40)19-18-29(33(42)38(2)44-3)36-32(41)30(23-26-14-9-6-10-15-26)46-37-34(43)45-24-27-16-11-17-28(35)22-27/h5,7-8,11-13,16-17,22,26,29-30H,4,6,9-10,14-15,18-21,23-24H2,1-3H3,(H,36,41)(H,37,43)/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.29 g/mol, XLogP of 5.93, 17 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)-3-cyclohexyl-1-[[(2S)-5-[ethyl(2-phenylethyl)amino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]sulfanylcarbamate is sourced from PubChem (CID 156857980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).