2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C28H44N8O10 — CID 70585023

About 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 70585023) has the molecular formula C28H44N8O10 and a molecular weight of 652.71 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 70585023
• Molecular Formula: C28H44N8O10
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.32
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCN=C(N)N)N(C(=O)CN(C)C(=O)OC(C)(C)C)[N+](=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C28H44N8O10/c1-16(2)22(24(40)32-19(25(41)42)14-17-9-11-18(37)12-10-17)33-23(39)20(8-7-13-31-26(29)30)35(36(44)45)21(38)15-34(6)27(43)46-28(3,4)5/h9-12,16,19-20,22,37H,7-8,13-15H2,1-6H3,(H,32,40)(H,33,39)(H,41,42)(H4,29,30,31)
• InChIKey: WBNHVLKWIWGFDZ-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 273.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 70585023) is 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C(NC(=O)C(CCCN=C(N)N)N(C(=O)CN(C)C(=O)OC(C)(C)C)[N+](=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is WBNHVLKWIWGFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N8O10/c1-16(2)22(24(40)32-19(25(41)42)14-17-9-11-18(37)12-10-17)33-23(39)20(8-7-13-31-26(29)30)35(36(44)45)21(38)15-34(6)27(43)46-28(3,4)5/h9-12,16,19-20,22,37H,7-8,13-15H2,1-6H3,(H,32,40)(H,33,39)(H,41,42)(H4,29,30,31).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 652.71 g/mol, XLogP of -0.05, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 70585023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).