(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide

C24H28N6O4 — CID 71042230

IUPAC(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCCOc2ccccc2)c2ccccc21
InChIInChI=1S/C24H28N6O4/c25-16-13-21(22(31)27-11-6-12-34-17-7-2-1-3-8-17)30(14-16)24(33)28-19-15-29(23(26)32)20-10-5-4-9-18(19)20/h1-5,7-10,15-16,21H,6,11-14,25H2,(H2,26,32)(H,27,31)(H,28,33)/t16-,21-/m0/s1
InChIKeyUYTKFXRKTILOIY-KKSFZXQISA-N
MW464.53 g/mol
LogP2.09
Rot. Bonds7

About (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 71042230) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
PubChem CID71042230
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCCOc2ccccc2)c2ccccc21
InChIInChI=1S/C24H28N6O4/c25-16-13-21(22(31)27-11-6-12-34-17-7-2-1-3-8-17)30(14-16)24(33)28-19-15-29(23(26)32)20-10-5-4-9-18(19)20/h1-5,7-10,15-16,21H,6,11-14,25H2,(H2,26,32)(H,27,31)(H,28,33)/t16-,21-/m0/s1
InChIKeyUYTKFXRKTILOIY-KKSFZXQISA-N
XLogP2.09
TPSA144.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 71009427
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide
CID 71009708
[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
CID 130301608
3-amino-N-(3-phenoxypropyl)cyclopentane-1-carboxamide;hydrochloride
CID 119694903
3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 159282909
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 130322715
3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 62379863
4-hydroxy-N-(3-phenoxypropyl)pyrrolidine-2-carboxamide
CID 62378948
3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159931894
(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 130301695
1-N-(1-carbamoylindol-3-yl)-2-N-(4-methyl-2-oxooxolan-3-yl)pyrrolidine-1,2-dicarboxamide
CID 123971652

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide (CID 71042230) is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide is NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCCOc2ccccc2)c2ccccc21.
What is the InChIKey of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is UYTKFXRKTILOIY-KKSFZXQISA-N. The full InChI is InChI=1S/C24H28N6O4/c25-16-13-21(22(31)27-11-6-12-34-17-7-2-1-3-8-17)30(14-16)24(33)28-19-15-29(23(26)32)20-10-5-4-9-18(19)20/h1-5,7-10,15-16,21H,6,11-14,25H2,(H2,26,32)(H,27,31)(H,28,33)/t16-,21-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide?
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 464.53 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71042230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).