methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate

C29H40ClN3O7S — CID 156884347

IUPACmethyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate
SMILESCOC(=O)C(CC1CC2(CCOCC2)NC1=O)NC(=O)C(CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C29H40ClN3O7S/c1-38-27(36)23(16-21-17-29(32-25(21)34)10-12-39-13-11-29)31-26(35)24(15-19-6-3-2-4-7-19)41-33-28(37)40-18-20-8-5-9-22(30)14-20/h5,8-9,14,19,21,23-24H,2-4,6-7,10-13,15-18H2,1H3,(H,31,35)(H,32,34)(H,33,37)
InChIKeyHANZYLPJMWWIAL-UHFFFAOYSA-N
MW610.17 g/mol
LogP4.29
Rot. Bonds11

About methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate

methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate (PubChem CID 156884347) has the molecular formula C29H40ClN3O7S and a molecular weight of 610.17 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate
PubChem CID156884347
Molecular FormulaC29H40ClN3O7S
Molecular Weight610.17 g/mol
Exact Mass609.23
IUPAC Namemethyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate
SMILESCOC(=O)C(CC1CC2(CCOCC2)NC1=O)NC(=O)C(CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C29H40ClN3O7S/c1-38-27(36)23(16-21-17-29(32-25(21)34)10-12-39-13-11-29)31-26(35)24(15-19-6-3-2-4-7-19)41-33-28(37)40-18-20-8-5-9-22(30)14-20/h5,8-9,14,19,21,23-24H,2-4,6-7,10-13,15-18H2,1H3,(H,31,35)(H,32,34)(H,33,37)
InChIKeyHANZYLPJMWWIAL-UHFFFAOYSA-N
XLogP4.29
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.17
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate?
The IUPAC name of 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) is methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate?
The canonical SMILES for methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate is COC(=O)C(CC1CC2(CCOCC2)NC1=O)NC(=O)C(CC1CCCCC1)SNC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate?
The InChIKey is HANZYLPJMWWIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O7S/c1-38-27(36)23(16-21-17-29(32-25(21)34)10-12-39-13-11-29)31-26(35)24(15-19-6-3-2-4-7-19)41-33-28(37)40-18-20-8-5-9-22(30)14-20/h5,8-9,14,19,21,23-24H,2-4,6-7,10-13,15-18H2,1H3,(H,31,35)(H,32,34)(H,33,37).
What are the key properties of methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate?
methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 610.17 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 156884347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).