(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide

C25H33ClN6O5 — CID 158662955

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide (PubChem CID 158662955) has the molecular formula C25H33ClN6O5 and a molecular weight of 533.03 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
• PubChem CID: 158662955
• Molecular Formula: C25H33ClN6O5
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.22
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C25H33ClN6O5/c26-20-15-19(32(36)37)8-7-18(20)14-23(33)22(9-6-17-4-2-1-3-5-17)30-25(35)21(29)16-24(34)31(12-10-27)13-11-28/h1-5,7-8,15,21-22H,6,9-14,16,27-29H2,(H,30,35)/t21-,22-/m0/s1
• InChIKey: CPFNQTSHPCDECF-VXKWHMMOSA-N
• XLogP: 0.94
• TPSA: 187.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide (CID 158662955) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?

The InChIKey is CPFNQTSHPCDECF-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H33ClN6O5/c26-20-15-19(32(36)37)8-7-18(20)14-23(33)22(9-6-17-4-2-1-3-5-17)30-25(35)21(29)16-24(34)31(12-10-27)13-11-28/h1-5,7-8,15,21-22H,6,9-14,16,27-29H2,(H,30,35)/t21-,22-/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide has a molecular weight of 533.03 g/mol, XLogP of 0.94, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide is sourced from PubChem (CID 158662955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).