5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C38H61N15O8 — CID 19372595

About 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 19372595) has the molecular formula C38H61N15O8 and a molecular weight of 856.00 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 19372595
• Molecular Formula: C38H61N15O8
• Molecular Weight: 856.00 g/mol
• Exact Mass: 855.48
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1)C(=O)O
• InChI: InChI=1S/C38H61N15O8/c39-37(40)45-14-2-8-24(48-30(54)23-7-1-13-44-23)33(57)53-18-6-12-29(53)35(59)52-17-5-11-28(52)32(56)50-26(19-22-20-43-21-47-22)34(58)51-16-4-10-27(51)31(55)49-25(36(60)61)9-3-15-46-38(41)42/h20-21,23-29,44H,1-19H2,(H,43,47)(H,48,54)(H,49,55)(H,50,56)(H,60,61)(H4,39,40,45)(H4,41,42,46)
• InChIKey: FNWHYMMZWYWDOO-UHFFFAOYSA-N
• XLogP: -3.68
• TPSA: 355.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.00
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 19372595) is 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is FNWHYMMZWYWDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N15O8/c39-37(40)45-14-2-8-24(48-30(54)23-7-1-13-44-23)33(57)53-18-6-12-29(53)35(59)52-17-5-11-28(52)32(56)50-26(19-22-20-43-21-47-22)34(58)51-16-4-10-27(51)31(55)49-25(36(60)61)9-3-15-46-38(41)42/h20-21,23-29,44H,1-19H2,(H,43,47)(H,48,54)(H,49,55)(H,50,56)(H,60,61)(H4,39,40,45)(H4,41,42,46).

What are the key properties of 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 856.00 g/mol, XLogP of -3.68, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 19372595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).