1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C30H53N9O10 — CID 69399782

About 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 69399782) has the molecular formula C30H53N9O10 and a molecular weight of 699.81 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 69399782
• Molecular Formula: C30H53N9O10
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.39
• IUPAC Name: 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C30H53N9O10/c1-15(2)11-19(36-24(43)17(31)13-23(41)42)26(45)38-21(14-40)27(46)35-18(7-5-9-34-30(32)33)25(44)37-20(12-16(3)4)28(47)39-10-6-8-22(39)29(48)49/h15-22,40H,5-14,31H2,1-4H3,(H,35,46)(H,36,43)(H,37,44)(H,38,45)(H,41,42)(H,48,49)(H4,32,33,34)
• InChIKey: CQSBNSRCDTYECQ-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 321.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	-3.06
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 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 69399782) is 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is CQSBNSRCDTYECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N9O10/c1-15(2)11-19(36-24(43)17(31)13-23(41)42)26(45)38-21(14-40)27(46)35-18(7-5-9-34-30(32)33)25(44)37-20(12-16(3)4)28(47)39-10-6-8-22(39)29(48)49/h15-22,40H,5-14,31H2,1-4H3,(H,35,46)(H,36,43)(H,37,44)(H,38,45)(H,41,42)(H,48,49)(H4,32,33,34).

What are the key properties of 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 699.81 g/mol, XLogP of -3.06, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69399782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).