2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid

C29H39N3O4 — CID 168753677

IUPAC2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid
SMILESO=C1NC2(CCCCC2)CC1CC(NC(=O)[C@H](CC1CCCCC1)c1cc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C29H39N3O4/c33-26-21(18-29(32-26)13-7-2-8-14-29)17-25(28(35)36)31-27(34)22(15-19-9-3-1-4-10-19)24-16-20-11-5-6-12-23(20)30-24/h5-6,11-12,16,19,21-22,25,30H,1-4,7-10,13-15,17-18H2,(H,31,34)(H,32,33)(H,35,36)/t21?,22-,25?/m1/s1
InChIKeyUHRRAYLEXFDECQ-SMCIBBBJSA-N
MW493.65 g/mol
LogP5.02
Rot. Bonds8

About 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid

2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid (PubChem CID 168753677) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid
PubChem CID168753677
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid
SMILESO=C1NC2(CCCCC2)CC1CC(NC(=O)[C@H](CC1CCCCC1)c1cc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C29H39N3O4/c33-26-21(18-29(32-26)13-7-2-8-14-29)17-25(28(35)36)31-27(34)22(15-19-9-3-1-4-10-19)24-16-20-11-5-6-12-23(20)30-24/h5-6,11-12,16,19,21-22,25,30H,1-4,7-10,13-15,17-18H2,(H,31,34)(H,32,33)(H,35,36)/t21?,22-,25?/m1/s1
InChIKeyUHRRAYLEXFDECQ-SMCIBBBJSA-N
XLogP5.02
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-4-amino-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 156883547
methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 156884266
methyl 2-[[2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 175380095
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-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane
CID 156883953
(2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 171476691
N-[(2R)-2-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)cyclopropyl]-1H-indole-2-carboxamide
CID 156883670
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
[2-[(3-chlorophenyl)methyl]cyclopentyl] N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-(2-oxo-1-azaspiro[4.4]nonan-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156884159
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
N-[2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 170263586
2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid
CID 175458169

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid?
The IUPAC name of 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid (CID 168753677) is 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid.
What is the SMILES notation for 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid?
The canonical SMILES for 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid is O=C1NC2(CCCCC2)CC1CC(NC(=O)[C@H](CC1CCCCC1)c1cc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid?
The InChIKey is UHRRAYLEXFDECQ-SMCIBBBJSA-N. The full InChI is InChI=1S/C29H39N3O4/c33-26-21(18-29(32-26)13-7-2-8-14-29)17-25(28(35)36)31-27(34)22(15-19-9-3-1-4-10-19)24-16-20-11-5-6-12-23(20)30-24/h5-6,11-12,16,19,21-22,25,30H,1-4,7-10,13-15,17-18H2,(H,31,34)(H,32,33)(H,35,36)/t21?,22-,25?/m1/s1.
What are the key properties of 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid?
2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid has a molecular weight of 493.65 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid is sourced from PubChem (CID 168753677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).