(2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C36H60N4O2 — CID 102458352

IUPAC(2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C36H60N4O2/c1-3-5-7-9-11-13-15-19-26-40(27-20-16-14-12-10-8-6-4-2)36(42)34(39-35(41)33-24-21-25-37-33)28-30-29-38-32-23-18-17-22-31(30)32/h17-18,22-23,29,33-34,37-38H,3-16,19-21,24-28H2,1-2H3,(H,39,41)/t33-,34-/m0/s1
InChIKeyXTJPPFOBYHBGHB-HEVIKAOCSA-N
MW580.90 g/mol
LogP8.06
Rot. Bonds23

About (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102458352) has the molecular formula C36H60N4O2 and a molecular weight of 580.90 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102458352
Molecular FormulaC36H60N4O2
Molecular Weight580.90 g/mol
Exact Mass580.47
IUPAC Name(2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C36H60N4O2/c1-3-5-7-9-11-13-15-19-26-40(27-20-16-14-12-10-8-6-4-2)36(42)34(39-35(41)33-24-21-25-37-33)28-30-29-38-32-23-18-17-22-31(30)32/h17-18,22-23,29,33-34,37-38H,3-16,19-21,24-28H2,1-2H3,(H,39,41)/t33-,34-/m0/s1
InChIKeyXTJPPFOBYHBGHB-HEVIKAOCSA-N
XLogP8.06
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457602
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 54320140
3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223742
benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 90665281
N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23504566
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
(2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 69256578
N-[3-(1H-indol-3-yl)propyl]pyrrolidine-2-carboxamide
CID 119320797
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 25198835
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 10147357
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175930831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 102458352) is (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XTJPPFOBYHBGHB-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H60N4O2/c1-3-5-7-9-11-13-15-19-26-40(27-20-16-14-12-10-8-6-4-2)36(42)34(39-35(41)33-24-21-25-37-33)28-30-29-38-32-23-18-17-22-31(30)32/h17-18,22-23,29,33-34,37-38H,3-16,19-21,24-28H2,1-2H3,(H,39,41)/t33-,34-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 580.90 g/mol, XLogP of 8.06, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(didecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102458352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).