methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate

C30H42ClN3O7S — CID 156884250

IUPACmethyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate
SMILESCOC(=O)C(CC1CC2(CCOCC2)NC1=O)NC(=O)[C@H](CC(C)C)SNC(=O)OC1(Cc2cccc(Cl)c2)CCC1
InChIInChI=1S/C30H42ClN3O7S/c1-19(2)14-24(42-34-28(38)41-30(8-5-9-30)17-20-6-4-7-22(31)15-20)26(36)32-23(27(37)39-3)16-21-18-29(33-25(21)35)10-12-40-13-11-29/h4,6-7,15,19,21,23-24H,5,8-14,16-18H2,1-3H3,(H,32,36)(H,33,35)(H,34,38)/t21?,23?,24-/m0/s1
InChIKeyTWFMMSFFZMCJKT-HQNXYIODSA-N
MW624.20 g/mol
LogP4.33
Rot. Bonds12

About methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate

methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate (PubChem CID 156884250) has the molecular formula C30H42ClN3O7S and a molecular weight of 624.20 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate
PubChem CID156884250
Molecular FormulaC30H42ClN3O7S
Molecular Weight624.20 g/mol
Exact Mass623.24
IUPAC Namemethyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate
SMILESCOC(=O)C(CC1CC2(CCOCC2)NC1=O)NC(=O)[C@H](CC(C)C)SNC(=O)OC1(Cc2cccc(Cl)c2)CCC1
InChIInChI=1S/C30H42ClN3O7S/c1-19(2)14-24(42-34-28(38)41-30(8-5-9-30)17-20-6-4-7-22(31)15-20)26(36)32-23(27(37)39-3)16-21-18-29(33-25(21)35)10-12-40-13-11-29/h4,6-7,15,19,21,23-24H,5,8-14,16-18H2,1-3H3,(H,32,36)(H,33,35)(H,34,38)/t21?,23?,24-/m0/s1
InChIKeyTWFMMSFFZMCJKT-HQNXYIODSA-N
XLogP4.33
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.20
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate?
The IUPAC name of methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate (CID 156884250) is methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate?
The canonical SMILES for methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]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@H](CC(C)C)SNC(=O)OC1(Cc2cccc(Cl)c2)CCC1.
What is the InChIKey of methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate?
The InChIKey is TWFMMSFFZMCJKT-HQNXYIODSA-N. The full InChI is InChI=1S/C30H42ClN3O7S/c1-19(2)14-24(42-34-28(38)41-30(8-5-9-30)17-20-6-4-7-22(31)15-20)26(36)32-23(27(37)39-3)16-21-18-29(33-25(21)35)10-12-40-13-11-29/h4,6-7,15,19,21,23-24H,5,8-14,16-18H2,1-3H3,(H,32,36)(H,33,35)(H,34,38)/t21?,23?,24-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate?
methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 624.20 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[1-[(3-chlorophenyl)methyl]cyclobutyl]oxycarbonylamino]sulfanyl-4-methylpentanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 156884250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).