(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide

C29H42N4O3 — CID 67874513

IUPAC(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide
SMILESCCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CC(=O)N1CCCC1)CC1CCCCC1
InChIInChI=1S/C29H42N4O3/c1-2-3-14-26(31-27(34)18-23-19-30-25-15-8-7-13-24(23)25)29(36)33(20-22-11-5-4-6-12-22)21-28(35)32-16-9-10-17-32/h7-8,13,15,19,22,26,30H,2-6,9-12,14,16-18,20-21H2,1H3,(H,31,34)/t26-/m0/s1
InChIKeySARRQXRIOAGMIF-SANMLTNESA-N
MW494.68 g/mol
LogP4.42
Rot. Bonds11

About (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide

(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide (PubChem CID 67874513) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide
PubChem CID67874513
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Name(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide
SMILESCCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CC(=O)N1CCCC1)CC1CCCCC1
InChIInChI=1S/C29H42N4O3/c1-2-3-14-26(31-27(34)18-23-19-30-25-15-8-7-13-24(23)25)29(36)33(20-22-11-5-4-6-12-22)21-28(35)32-16-9-10-17-32/h7-8,13,15,19,22,26,30H,2-6,9-12,14,16-18,20-21H2,1H3,(H,31,34)/t26-/m0/s1
InChIKeySARRQXRIOAGMIF-SANMLTNESA-N
XLogP4.42
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide with MolForge

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Related Compounds

(2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 67873421
methyl 2-[3-cyclohexylpropyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 67873531
(2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10031259
2-[2-cyclohexylethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 67874514
2-(1H-indol-3-yl)-N-(1-pentanoylpiperidin-4-yl)acetamide
CID 110819576
2-(1H-indol-3-yl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 47090271
1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone
CID 109002313
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
N,N-diethyl-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 51263125
N-cyclopentyloxy-2-(1H-indol-3-yl)acetamide
CID 83202752
(2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide
CID 166684223
N-(1-cyclopropylbutan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 63996376

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide (CID 67874513) is (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide is CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CC(=O)N1CCCC1)CC1CCCCC1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide?
The InChIKey is SARRQXRIOAGMIF-SANMLTNESA-N. The full InChI is InChI=1S/C29H42N4O3/c1-2-3-14-26(31-27(34)18-23-19-30-25-15-8-7-13-24(23)25)29(36)33(20-22-11-5-4-6-12-22)21-28(35)32-16-9-10-17-32/h7-8,13,15,19,22,26,30H,2-6,9-12,14,16-18,20-21H2,1H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide?
(2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide has a molecular weight of 494.68 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)hexanamide is sourced from PubChem (CID 67874513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).