2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid

C30H48N8O5 — CID 71594787

About 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid

2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid (PubChem CID 71594787) has the molecular formula C30H48N8O5 and a molecular weight of 600.77 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
• PubChem CID: 71594787
• Molecular Formula: C30H48N8O5
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.37
• IUPAC Name: 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
• SMILES: COc1cc(NC(C)CCCNC(=O)CCC(NC(=O)[C@H](N)CCCN=C(N)N)C(=O)O)c2nc(C(C)(C)C)ccc2c1
• InChI: InChI=1S/C30H48N8O5/c1-18(36-23-17-20(43-5)16-19-10-12-24(30(2,3)4)38-26(19)23)8-6-14-34-25(39)13-11-22(28(41)42)37-27(40)21(31)9-7-15-35-29(32)33/h10,12,16-18,21-22,36H,6-9,11,13-15,31H2,1-5H3,(H,34,39)(H,37,40)(H,41,42)(H4,32,33,35)/t18?,21-,22?/m1/s1
• InChIKey: BDVKFAZNLOFFRM-NFOQDIRWSA-N
• XLogP: 1.97
• TPSA: 220.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid (CID 71594787) is 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid is COc1cc(NC(C)CCCNC(=O)CCC(NC(=O)[C@H](N)CCCN=C(N)N)C(=O)O)c2nc(C(C)(C)C)ccc2c1.

What is the InChIKey of 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid?

The InChIKey is BDVKFAZNLOFFRM-NFOQDIRWSA-N. The full InChI is InChI=1S/C30H48N8O5/c1-18(36-23-17-20(43-5)16-19-10-12-24(30(2,3)4)38-26(19)23)8-6-14-34-25(39)13-11-22(28(41)42)37-27(40)21(31)9-7-15-35-29(32)33/h10,12,16-18,21-22,36H,6-9,11,13-15,31H2,1-5H3,(H,34,39)(H,37,40)(H,41,42)(H4,32,33,35)/t18?,21-,22?/m1/s1.

What are the key properties of 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid?

2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid has a molecular weight of 600.77 g/mol, XLogP of 1.97, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid is sourced from PubChem (CID 71594787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).