3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

C57H88N16O12 — CID 22146153

About 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 22146153) has the molecular formula C57H88N16O12 and a molecular weight of 1189.43 g/mol. Its IUPAC name is 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 22146153
• Molecular Formula: C57H88N16O12
• Molecular Weight: 1189.43 g/mol
• Exact Mass: 1188.68
• IUPAC Name: 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C57H88N16O12/c1-5-34(4)47(55(83)67-39(22-13-15-25-59)49(77)70-43(30-45(74)75)53(81)71-44(56(84)85)28-36-19-10-7-11-20-36)73-54(82)46(33(2)3)72-50(78)40(23-16-26-64-57(61)62)66-52(80)42(29-37-31-63-32-65-37)69-51(79)41(27-35-17-8-6-9-18-35)68-48(76)38(60)21-12-14-24-58/h6-11,17-20,31-34,38-44,46-47H,5,12-16,21-30,58-60H2,1-4H3,(H,63,65)(H,66,80)(H,67,83)(H,68,76)(H,69,79)(H,70,77)(H,71,81)(H,72,78)(H,73,82)(H,74,75)(H,84,85)(H4,61,62,64)
• InChIKey: FINILWFUOZAFDJ-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 478.54 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.43
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (CID 22146153) is 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

The InChIKey is FINILWFUOZAFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H88N16O12/c1-5-34(4)47(55(83)67-39(22-13-15-25-59)49(77)70-43(30-45(74)75)53(81)71-44(56(84)85)28-36-19-10-7-11-20-36)73-54(82)46(33(2)3)72-50(78)40(23-16-26-64-57(61)62)66-52(80)42(29-37-31-63-32-65-37)69-51(79)41(27-35-17-8-6-9-18-35)68-48(76)38(60)21-12-14-24-58/h6-11,17-20,31-34,38-44,46-47H,5,12-16,21-30,58-60H2,1-4H3,(H,63,65)(H,66,80)(H,67,83)(H,68,76)(H,69,79)(H,70,77)(H,71,81)(H,72,78)(H,73,82)(H,74,75)(H,84,85)(H4,61,62,64).

What are the key properties of 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 1189.43 g/mol, XLogP of -1.78, 40 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22146153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).