2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C56H85N17O11 — CID 4110653

About 2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 4110653) has the molecular formula C56H85N17O11 and a molecular weight of 1172.40 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 4110653
• Molecular Formula: C56H85N17O11
• Molecular Weight: 1172.40 g/mol
• Exact Mass: 1171.66
• IUPAC Name: 2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)
• InChIKey: PANUJGMSOSQAAY-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 465.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.40
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 4110653) is 2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O.

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

The InChIKey is PANUJGMSOSQAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64).

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

2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1172.40 g/mol, XLogP of -1.84, 34 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[1-[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 4110653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).