2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid

C26H37N3O4 — CID 57263044

IUPAC2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid
SMILESCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(CCCC1CCCCC1)CC(=O)O
InChIInChI=1S/C26H37N3O4/c1-2-3-14-22(28-25(32)23-17-20-13-7-8-15-21(20)27-23)26(33)29(18-24(30)31)16-9-12-19-10-5-4-6-11-19/h7-8,13,15,17,19,22,27H,2-6,9-12,14,16,18H2,1H3,(H,28,32)(H,30,31)/t22-/m0/s1
InChIKeyPWPZLFCBSXPFRW-QFIPXVFZSA-N
MW455.60 g/mol
LogP4.73
Rot. Bonds12

About 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid

2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid (PubChem CID 57263044) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid
PubChem CID57263044
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid
SMILESCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(CCCC1CCCCC1)CC(=O)O
InChIInChI=1S/C26H37N3O4/c1-2-3-14-22(28-25(32)23-17-20-13-7-8-15-21(20)27-23)26(33)29(18-24(30)31)16-9-12-19-10-5-4-6-11-19/h7-8,13,15,17,19,22,27H,2-6,9-12,14,16,18H2,1H3,(H,28,32)(H,30,31)/t22-/m0/s1
InChIKeyPWPZLFCBSXPFRW-QFIPXVFZSA-N
XLogP4.73
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid with MolForge

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Related Compounds

(4R)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoic acid
CID 14720390
N-[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 3618702
methyl 2-[3-cyclohexylpropyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 67873967
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
(2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 67873421
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 67873531
N-(dicyclopropylmethyl)-1H-indole-2-carboxamide
CID 47143820
(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide
CID 67874513
N-(4-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 81042932
2-[cyclopropyl-[2-(1H-indole-2-carbonylamino)acetyl]amino]acetic acid
CID 119195154
2-[2-(dimethylamino)ethyl-(1H-indole-2-carbonyl)amino]acetic acid
CID 107424007

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid?
The IUPAC name of 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid (CID 57263044) is 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid is CCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(CCCC1CCCCC1)CC(=O)O.
What is the InChIKey of 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid?
The InChIKey is PWPZLFCBSXPFRW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-2-3-14-22(28-25(32)23-17-20-13-7-8-15-21(20)27-23)26(33)29(18-24(30)31)16-9-12-19-10-5-4-6-11-19/h7-8,13,15,17,19,22,27H,2-6,9-12,14,16,18H2,1H3,(H,28,32)(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid?
2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid has a molecular weight of 455.60 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid is sourced from PubChem (CID 57263044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).