(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid

C30H28N4O5 — CID 68968156

IUPAC(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)N(NC(=O)c1c(CN2CCC[C@H]2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H28N4O5/c1-39-30(38)34(21-13-6-3-7-14-21)32-28(35)26-22-15-8-9-16-24(22)31-27(20-11-4-2-5-12-20)23(26)19-33-18-10-17-25(33)29(36)37/h2-9,11-16,25H,10,17-19H2,1H3,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKeyHMAJJOCWKWGHCT-VWLOTQADSA-N
MW524.58 g/mol
LogP4.87
Rot. Bonds6

About (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 68968156) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID68968156
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)N(NC(=O)c1c(CN2CCC[C@H]2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H28N4O5/c1-39-30(38)34(21-13-6-3-7-14-21)32-28(35)26-22-15-8-9-16-24(22)31-27(20-11-4-2-5-12-20)23(26)19-33-18-10-17-25(33)29(36)37/h2-9,11-16,25H,10,17-19H2,1H3,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKeyHMAJJOCWKWGHCT-VWLOTQADSA-N
XLogP4.87
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[[3-[[3-[acetyl(methyl)amino]pyrrolidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68971391
methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68967711
methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68969814
methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate
CID 68967980
methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968224
methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate
CID 68971676
methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968175
methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68970022
tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate
CID 68968077
methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968495
methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68969031
methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968196

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid (CID 68968156) is (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid is COC(=O)N(NC(=O)c1c(CN2CCC[C@H]2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HMAJJOCWKWGHCT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-39-30(38)34(21-13-6-3-7-14-21)32-28(35)26-22-15-8-9-16-24(22)31-27(20-11-4-2-5-12-20)23(26)19-33-18-10-17-25(33)29(36)37/h2-9,11-16,25H,10,17-19H2,1H3,(H,32,35)(H,36,37)/t25-/m0/s1.
What are the key properties of (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 524.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68968156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).