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

C23H26N6O3 — CID 71009427

IUPAC(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCc2ccccc2)c2ccccc21
InChIInChI=1S/C23H26N6O3/c24-16-12-20(21(30)26-11-10-15-6-2-1-3-7-15)29(13-16)23(32)27-18-14-28(22(25)31)19-9-5-4-8-17(18)19/h1-9,14,16,20H,10-13,24H2,(H2,25,31)(H,26,30)(H,27,32)/t16-,20-/m0/s1
InChIKeyHPSRWZKXXUYYAZ-JXFKEZNVSA-N
MW434.50 g/mol
LogP1.86
Rot. Bonds5

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

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 71009427) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID71009427
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCc2ccccc2)c2ccccc21
InChIInChI=1S/C23H26N6O3/c24-16-12-20(21(30)26-11-10-15-6-2-1-3-7-15)29(13-16)23(32)27-18-14-28(22(25)31)19-9-5-4-8-17(18)19/h1-9,14,16,20H,10-13,24H2,(H2,25,31)(H,26,30)(H,27,32)/t16-,20-/m0/s1
InChIKeyHPSRWZKXXUYYAZ-JXFKEZNVSA-N
XLogP1.86
TPSA135.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
CID 71042230
(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 140600082
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
(2S,4R)-1-acetyl-4-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 91982515
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
(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
1-N-(1-carbamoylindol-3-yl)-2-N-(4-methyl-2-oxooxolan-3-yl)pyrrolidine-1,2-dicarboxamide
CID 123971652
(2R,4R)-2-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7450544
(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009561

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide (CID 71009427) is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide is NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCc2ccccc2)c2ccccc21.
What is the InChIKey of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is HPSRWZKXXUYYAZ-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H26N6O3/c24-16-12-20(21(30)26-11-10-15-6-2-1-3-7-15)29(13-16)23(32)27-18-14-28(22(25)31)19-9-5-4-8-17(18)19/h1-9,14,16,20H,10-13,24H2,(H2,25,31)(H,26,30)(H,27,32)/t16-,20-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide?
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 434.50 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71009427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).