2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C29H47N11O9 — CID 22219019

About 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid

2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 22219019) has the molecular formula C29H47N11O9 and a molecular weight of 693.76 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 22219019
• Molecular Formula: C29H47N11O9
• Molecular Weight: 693.76 g/mol
• Exact Mass: 693.36
• IUPAC Name: 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C29H47N11O9/c1-15(2)9-18(24(44)39-20(28(48)49)11-23(42)43)38-26(46)21-6-4-8-40(21)27(47)17(5-3-7-34-29(31)32)37-25(45)19(36-22(41)12-30)10-16-13-33-14-35-16/h13-15,17-21H,3-12,30H2,1-2H3,(H,33,35)(H,36,41)(H,37,45)(H,38,46)(H,39,44)(H,42,43)(H,48,49)(H4,31,32,34)
• InChIKey: GRYCZJIAVYPETK-UHFFFAOYSA-N
• XLogP: -3.50
• TPSA: 330.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 22219019) is 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The InChIKey is GRYCZJIAVYPETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N11O9/c1-15(2)9-18(24(44)39-20(28(48)49)11-23(42)43)38-26(46)21-6-4-8-40(21)27(47)17(5-3-7-34-29(31)32)37-25(45)19(36-22(41)12-30)10-16-13-33-14-35-16/h13-15,17-21H,3-12,30H2,1-2H3,(H,33,35)(H,36,41)(H,37,45)(H,38,46)(H,39,44)(H,42,43)(H,48,49)(H4,31,32,34).

What are the key properties of 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 693.76 g/mol, XLogP of -3.50, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 22219019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).