3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C30H48N12O12 — CID 22078192

About 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 22078192) has the molecular formula C30H48N12O12 and a molecular weight of 768.79 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• PubChem CID: 22078192
• Molecular Formula: C30H48N12O12
• Molecular Weight: 768.79 g/mol
• Exact Mass: 768.35
• IUPAC Name: 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C30H48N12O12/c1-14(2)6-16(31)25(50)41-20(9-23(46)47)29(54)42-18(7-15-10-34-13-38-15)28(53)40-17(4-3-5-35-30(32)33)26(51)36-11-21(43)39-19(8-22(44)45)27(52)37-12-24(48)49/h10,13-14,16-20H,3-9,11-12,31H2,1-2H3,(H,34,38)(H,36,51)(H,37,52)(H,39,43)(H,40,53)(H,41,50)(H,42,54)(H,44,45)(H,46,47)(H,48,49)(H4,32,33,35)
• InChIKey: QCVPSDQDDCIUET-UHFFFAOYSA-N
• XLogP: -5.42
• TPSA: 405.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.79
LogP ≤ 5	-5.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 22078192) is 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The InChIKey is QCVPSDQDDCIUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N12O12/c1-14(2)6-16(31)25(50)41-20(9-23(46)47)29(54)42-18(7-15-10-34-13-38-15)28(53)40-17(4-3-5-35-30(32)33)26(51)36-11-21(43)39-19(8-22(44)45)27(52)37-12-24(48)49/h10,13-14,16-20H,3-9,11-12,31H2,1-2H3,(H,34,38)(H,36,51)(H,37,52)(H,39,43)(H,40,53)(H,41,50)(H,42,54)(H,44,45)(H,46,47)(H,48,49)(H4,32,33,35).

What are the key properties of 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 768.79 g/mol, XLogP of -5.42, 25 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22078192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).