5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid

C45H67N9O12 — CID 3720897

About 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 3720897) has the molecular formula C45H67N9O12 and a molecular weight of 926.08 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
• PubChem CID: 3720897
• Molecular Formula: C45H67N9O12
• Molecular Weight: 926.08 g/mol
• Exact Mass: 925.49
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C45H67N9O12/c1-26(2)22-32(38(58)52-31(40(60)61)16-13-21-48-41(46)47)53-39(59)33(23-28-14-11-10-12-15-28)51-35(55)25-49-36(56)27(3)50-37(57)34(54-42(62)65-44(4,5)6)24-29-17-19-30(20-18-29)64-43(63)66-45(7,8)9/h10-12,14-15,17-20,26-27,31-34H,13,16,21-25H2,1-9H3,(H,49,56)(H,50,57)(H,51,55)(H,52,58)(H,53,59)(H,54,62)(H,60,61)(H4,46,47,48)
• InChIKey: MCTUNGYTWOYEHI-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 321.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.08
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid (CID 3720897) is 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?

The InChIKey is MCTUNGYTWOYEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N9O12/c1-26(2)22-32(38(58)52-31(40(60)61)16-13-21-48-41(46)47)53-39(59)33(23-28-14-11-10-12-15-28)51-35(55)25-49-36(56)27(3)50-37(57)34(54-42(62)65-44(4,5)6)24-29-17-19-30(20-18-29)64-43(63)66-45(7,8)9/h10-12,14-15,17-20,26-27,31-34H,13,16,21-25H2,1-9H3,(H,49,56)(H,50,57)(H,51,55)(H,52,58)(H,53,59)(H,54,62)(H,60,61)(H4,46,47,48).

What are the key properties of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 926.08 g/mol, XLogP of 1.94, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 3720897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).