(2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid

C31H38N6O5 — CID 70290756

IUPAC(2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
SMILESNCCC1CN[C@@H](C(=O)N(c2cnc3ccccc3c2)N2CC(NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C31H38N6O5/c32-13-12-21-14-26(33-17-21)30(40)37(24-15-22-8-4-5-9-25(22)34-18-24)36-19-23(16-27(36)31(41)42)35-29(39)28(38)11-10-20-6-2-1-3-7-20/h1-9,15,18,21,23,26-28,33,38H,10-14,16-17,19,32H2,(H,35,39)(H,41,42)/t21?,23?,26-,27+,28-/m1/s1
InChIKeySOXJIRZTFFWUBU-FNNXNEAGSA-N
MW574.68 g/mol
LogP1.45
Rot. Bonds11

About (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid

(2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 70290756) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID70290756
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Name(2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
SMILESNCCC1CN[C@@H](C(=O)N(c2cnc3ccccc3c2)N2CC(NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C31H38N6O5/c32-13-12-21-14-26(33-17-21)30(40)37(24-15-22-8-4-5-9-25(22)34-18-24)36-19-23(16-27(36)31(41)42)35-29(39)28(38)11-10-20-6-2-1-3-7-20/h1-9,15,18,21,23,26-28,33,38H,10-14,16-17,19,32H2,(H,35,39)(H,41,42)/t21?,23?,26-,27+,28-/m1/s1
InChIKeySOXJIRZTFFWUBU-FNNXNEAGSA-N
XLogP1.45
TPSA161.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid (CID 70290756) is (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid is NCCC1CN[C@@H](C(=O)N(c2cnc3ccccc3c2)N2CC(NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)O)C1.
What is the InChIKey of (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is SOXJIRZTFFWUBU-FNNXNEAGSA-N. The full InChI is InChI=1S/C31H38N6O5/c32-13-12-21-14-26(33-17-21)30(40)37(24-15-22-8-4-5-9-25(22)34-18-24)36-19-23(16-27(36)31(41)42)35-29(39)28(38)11-10-20-6-2-1-3-7-20/h1-9,15,18,21,23,26-28,33,38H,10-14,16-17,19,32H2,(H,35,39)(H,41,42)/t21?,23?,26-,27+,28-/m1/s1.
What are the key properties of (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid?
(2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 574.68 g/mol, XLogP of 1.45, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70290756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).