[(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C31H38N4O5 — CID 46881202

IUPAC[(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C31H38N4O5/c1-5-6-12-24(27(36)28(37)33-20(2)21-10-8-7-9-11-21)34-30(39)40-26-18-35(19-31(26,3)4)29(38)23-14-13-22-15-16-32-25(22)17-23/h7-11,13-17,20,24,26,32H,5-6,12,18-19H2,1-4H3,(H,33,37)(H,34,39)/t20-,24+,26-/m1/s1
InChIKeyCVRZDNXEXZEJDO-UGIARPQZSA-N
MW546.67 g/mol
LogP4.75
Rot. Bonds10

About [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 46881202) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID46881202
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Name[(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C31H38N4O5/c1-5-6-12-24(27(36)28(37)33-20(2)21-10-8-7-9-11-21)34-30(39)40-26-18-35(19-31(26,3)4)29(38)23-14-13-22-15-16-32-25(22)17-23/h7-11,13-17,20,24,26,32H,5-6,12,18-19H2,1-4H3,(H,33,37)(H,34,39)/t20-,24+,26-/m1/s1
InChIKeyCVRZDNXEXZEJDO-UGIARPQZSA-N
XLogP4.75
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

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Related Compounds

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CID 9939865
Mdmb-chmica
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methyl 2-(1-(cyclohexylmethyl)-1H-indole-3-carboxamido)-3,3-dimethylbutanoate
CID 129844472
Ethyl 6-{[5-(Cyclopropylcarbamoyl)-2-Methylphenyl]carbamoyl}-1h-Indole-1-Carboxylate
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(4-isopropylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 24783527
ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 665772
1H-Indole-6-carboxylic acid {2-methyl-4-[3-(2-methyl-pyrrolidin-1-ylmethyl)-pyrrolidin-1-yl]-phenyl}-amide
CID 25263579
2-(6-methyl-1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-oxoacetamide
CID 54576533
N-(5-(cyclopropylcarbamoyl)-2-methylphenyl)-1H-indole-6-carboxamide
CID 58328291
DL-Valine, N-(1H-indol-3-yloxoacetyl)-, ethyl ester
CID 24847657
3-benzoyl-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
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(2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
CID 10007035

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 46881202) is [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is CVRZDNXEXZEJDO-UGIARPQZSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-5-6-12-24(27(36)28(37)33-20(2)21-10-8-7-9-11-21)34-30(39)40-26-18-35(19-31(26,3)4)29(38)23-14-13-22-15-16-32-25(22)17-23/h7-11,13-17,20,24,26,32H,5-6,12,18-19H2,1-4H3,(H,33,37)(H,34,39)/t20-,24+,26-/m1/s1.
What are the key properties of [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 546.67 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1H-indole-6-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 46881202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).