(2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide

C30H41N11O3 — CID 25123870

About (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide

(2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide (PubChem CID 25123870) has the molecular formula C30H41N11O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide
• PubChem CID: 25123870
• Molecular Formula: C30H41N11O3
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.34
• IUPAC Name: (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide
• SMILES: NC(N)=NCCN(CCN=C(N)N)C(=O)CC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C30H41N11O3/c31-23(11-13-26(42)41(16-14-36-29(32)33)17-15-37-30(34)35)27(43)40-25(12-10-20-6-2-1-3-7-20)28(44)39-22-18-21-8-4-5-9-24(21)38-19-22/h1-9,18-19,23,25H,10-17,31H2,(H,39,44)(H,40,43)(H4,32,33,36)(H4,34,35,37)/t23-,25+/m0/s1
• InChIKey: VHGXWOQDVRCPJW-UKILVPOCSA-N
• XLogP: -0.23
• TPSA: 246.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide (CID 25123870) is (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide is NC(N)=NCCN(CCN=C(N)N)C(=O)CC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide?

The InChIKey is VHGXWOQDVRCPJW-UKILVPOCSA-N. The full InChI is InChI=1S/C30H41N11O3/c31-23(11-13-26(42)41(16-14-36-29(32)33)17-15-37-30(34)35)27(43)40-25(12-10-20-6-2-1-3-7-20)28(44)39-22-18-21-8-4-5-9-24(21)38-19-22/h1-9,18-19,23,25H,10-17,31H2,(H,39,44)(H,40,43)(H4,32,33,36)(H4,34,35,37)/t23-,25+/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide?

(2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide has a molecular weight of 603.73 g/mol, XLogP of -0.23, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide is sourced from PubChem (CID 25123870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).