2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C28H49N9O12 — CID 21263623

About 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 21263623) has the molecular formula C28H49N9O12 and a molecular weight of 703.75 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 21263623
• Molecular Formula: C28H49N9O12
• Molecular Weight: 703.75 g/mol
• Exact Mass: 703.35
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C28H49N9O12/c1-5-13(4)21(26(47)36-17(11-38)24(45)33-14(27(48)49)7-6-8-32-28(30)31)37-23(44)16(10-19(41)42)34-22(43)15(9-18(39)40)35-25(46)20(29)12(2)3/h12-17,20-21,38H,5-11,29H2,1-4H3,(H,33,45)(H,34,43)(H,35,46)(H,36,47)(H,37,44)(H,39,40)(H,41,42)(H,48,49)(H4,30,31,32)
• InChIKey: PATRFCQBODLJJU-UHFFFAOYSA-N
• XLogP: -4.48
• TPSA: 368.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.75
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	12
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 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 21263623) is 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is PATRFCQBODLJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N9O12/c1-5-13(4)21(26(47)36-17(11-38)24(45)33-14(27(48)49)7-6-8-32-28(30)31)37-23(44)16(10-19(41)42)34-22(43)15(9-18(39)40)35-25(46)20(29)12(2)3/h12-17,20-21,38H,5-11,29H2,1-4H3,(H,33,45)(H,34,43)(H,35,46)(H,36,47)(H,37,44)(H,39,40)(H,41,42)(H,48,49)(H4,30,31,32).

What are the key properties of 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 703.75 g/mol, XLogP of -4.48, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 21263623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).