methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate

C32H46N4O6S — CID 156884489

IUPACmethyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate
SMILESCOC(=O)C(CC1CC2(CCCCC2)NC1O)NC(=O)[C@H](CC1CCCCC1)SNC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C32H46N4O6S/c1-41-26-13-9-12-23-22(26)18-24(33-23)29(38)36-43-27(16-20-10-5-3-6-11-20)30(39)34-25(31(40)42-2)17-21-19-32(35-28(21)37)14-7-4-8-15-32/h9,12-13,18,20-21,25,27-28,33,35,37H,3-8,10-11,14-17,19H2,1-2H3,(H,34,39)(H,36,38)/t21?,25?,27-,28?/m0/s1
InChIKeyWFSRHMFHKIEZLJ-XZAWYBICSA-N
MW614.81 g/mol
LogP4.57
Rot. Bonds11

About methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate

methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate (PubChem CID 156884489) has the molecular formula C32H46N4O6S and a molecular weight of 614.81 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate
PubChem CID156884489
Molecular FormulaC32H46N4O6S
Molecular Weight614.81 g/mol
Exact Mass614.31
IUPAC Namemethyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate
SMILESCOC(=O)C(CC1CC2(CCCCC2)NC1O)NC(=O)[C@H](CC1CCCCC1)SNC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C32H46N4O6S/c1-41-26-13-9-12-23-22(26)18-24(33-23)29(38)36-43-27(16-20-10-5-3-6-11-20)30(39)34-25(31(40)42-2)17-21-19-32(35-28(21)37)14-7-4-8-15-32/h9,12-13,18,20-21,25,27-28,33,35,37H,3-8,10-11,14-17,19H2,1-2H3,(H,34,39)(H,36,38)/t21?,25?,27-,28?/m0/s1
InChIKeyWFSRHMFHKIEZLJ-XZAWYBICSA-N
XLogP4.57
TPSA141.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.81
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate with MolForge

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Related Compounds

methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 166744762
methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate
CID 167141855
2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid
CID 168861047
N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide
CID 156884373
N-[(2S)-1-cyclopropyl-3-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167238193
N-cyclohexyl-4-methoxy-1H-indole-2-carboxamide
CID 110848909
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162479078
methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166744896
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163664793
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 161155320
N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167076962
N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166893647

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate?
The IUPAC name of methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate (CID 156884489) is methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate?
The canonical SMILES for methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate is COC(=O)C(CC1CC2(CCCCC2)NC1O)NC(=O)[C@H](CC1CCCCC1)SNC(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate?
The InChIKey is WFSRHMFHKIEZLJ-XZAWYBICSA-N. The full InChI is InChI=1S/C32H46N4O6S/c1-41-26-13-9-12-23-22(26)18-24(33-23)29(38)36-43-27(16-20-10-5-3-6-11-20)30(39)34-25(31(40)42-2)17-21-19-32(35-28(21)37)14-7-4-8-15-32/h9,12-13,18,20-21,25,27-28,33,35,37H,3-8,10-11,14-17,19H2,1-2H3,(H,34,39)(H,36,38)/t21?,25?,27-,28?/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate?
methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 614.81 g/mol, XLogP of 4.57, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]sulfanylpropanoyl]amino]-3-(2-hydroxy-1-azaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 156884489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).