(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid

C23H24N6O5 — CID 140600082

IUPAC(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H24N6O5/c24-14-10-18(20(30)27-19(21(31)32)13-6-2-1-3-7-13)29(11-14)23(34)26-16-12-28(22(25)33)17-9-5-4-8-15(16)17/h1-9,12,14,18-19H,10-11,24H2,(H2,25,33)(H,26,34)(H,27,30)(H,31,32)/t14-,18-,19-/m0/s1
InChIKeyKXNGBBQDQLWNOT-JVPBZIDWSA-N
MW464.48 g/mol
LogP1.44
Rot. Bonds5

About (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid (PubChem CID 140600082) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
PubChem CID140600082
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H24N6O5/c24-14-10-18(20(30)27-19(21(31)32)13-6-2-1-3-7-13)29(11-14)23(34)26-16-12-28(22(25)33)17-9-5-4-8-15(16)17/h1-9,12,14,18-19H,10-11,24H2,(H2,25,33)(H,26,34)(H,27,30)(H,31,32)/t14-,18-,19-/m0/s1
InChIKeyKXNGBBQDQLWNOT-JVPBZIDWSA-N
XLogP1.44
TPSA172.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71042438
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 71009427
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
CID 71042230
(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
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 130301641
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 130322715
(1R,3S,5R)-3-N-benzyl-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796730
[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
CID 130301608
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 72709723
3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 159282909
(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide
CID 122164804

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid (CID 140600082) is (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid is NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc21.
What is the InChIKey of (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is KXNGBBQDQLWNOT-JVPBZIDWSA-N. The full InChI is InChI=1S/C23H24N6O5/c24-14-10-18(20(30)27-19(21(31)32)13-6-2-1-3-7-13)29(11-14)23(34)26-16-12-28(22(25)33)17-9-5-4-8-15(16)17/h1-9,12,14,18-19H,10-11,24H2,(H2,25,33)(H,26,34)(H,27,30)(H,31,32)/t14-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 464.48 g/mol, XLogP of 1.44, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 140600082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).