(2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide

C30H38F3N7O3 — CID 162175709

About (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide

(2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (PubChem CID 162175709) has the molecular formula C30H38F3N7O3 and a molecular weight of 601.67 g/mol. Its IUPAC name is (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
• PubChem CID: 162175709
• Molecular Formula: C30H38F3N7O3
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.30
• IUPAC Name: (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
• SMILES: NCCN(CCN)C(=O)NCCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C30H38F3N7O3/c31-30(32,33)23-9-7-20(8-10-23)17-26(27(41)18-21-16-22-4-1-2-6-25(22)38-19-21)39-28(42)24(36)5-3-13-37-29(43)40(14-11-34)15-12-35/h1-2,4,6-10,16,19,24,26H,3,5,11-15,17-18,34-36H2,(H,37,43)(H,39,42)/t24-,26+/m0/s1
• InChIKey: PYAWYWRHWFBBGV-AZGAKELHSA-N
• XLogP: 2.13
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (CID 162175709) is (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is NCCN(CCN)C(=O)NCCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?

The InChIKey is PYAWYWRHWFBBGV-AZGAKELHSA-N. The full InChI is InChI=1S/C30H38F3N7O3/c31-30(32,33)23-9-7-20(8-10-23)17-26(27(41)18-21-16-22-4-1-2-6-25(22)38-19-21)39-28(42)24(36)5-3-13-37-29(43)40(14-11-34)15-12-35/h1-2,4,6-10,16,19,24,26H,3,5,11-15,17-18,34-36H2,(H,37,43)(H,39,42)/t24-,26+/m0/s1.

What are the key properties of (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?

(2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide has a molecular weight of 601.67 g/mol, XLogP of 2.13, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[bis(2-aminoethyl)carbamoylamino]-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is sourced from PubChem (CID 162175709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).