N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide

C31H42N8O4 — CID 159413130

About N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide

N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide (PubChem CID 159413130) has the molecular formula C31H42N8O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide.

Molecular Properties

• Compound Name: N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide
• PubChem CID: 159413130
• Molecular Formula: C31H42N8O4
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.33
• IUPAC Name: N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide
• SMILES: C[C@H](N)C(=O)NN(CCC(=O)N(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C31H42N8O4/c1-22(34)30(42)37-39(16-13-29(41)38(17-14-32)18-15-33)31(43)36-27(12-11-23-7-3-2-4-8-23)28(40)20-24-19-25-9-5-6-10-26(25)35-21-24/h2-10,19,21-22,27H,11-18,20,32-34H2,1H3,(H,36,43)(H,37,42)/t22-,27-/m0/s1
• InChIKey: FCPNACACPBMTQS-CUNXSJBXSA-N
• XLogP: 0.87
• TPSA: 189.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide?

The IUPAC name of N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide (CID 159413130) is N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide.

What is the SMILES notation for N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide?

The canonical SMILES for N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide is C[C@H](N)C(=O)NN(CCC(=O)N(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.

What is the InChIKey of N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide?

The InChIKey is FCPNACACPBMTQS-CUNXSJBXSA-N. The full InChI is InChI=1S/C31H42N8O4/c1-22(34)30(42)37-39(16-13-29(41)38(17-14-32)18-15-33)31(43)36-27(12-11-23-7-3-2-4-8-23)28(40)20-24-19-25-9-5-6-10-26(25)35-21-24/h2-10,19,21-22,27H,11-18,20,32-34H2,1H3,(H,36,43)(H,37,42)/t22-,27-/m0/s1.

What are the key properties of N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide?

N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide has a molecular weight of 590.73 g/mol, XLogP of 0.87, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide is sourced from PubChem (CID 159413130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).