5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid

C32H39N7O4 — CID 70251500

About 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid (PubChem CID 70251500) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid
• PubChem CID: 70251500
• Molecular Formula: C32H39N7O4
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.31
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O)C(=O)O
• InChI: InChI=1S/C32H39N7O4/c33-31(34)35-17-7-14-27(29(41)42)36-28(40)21-38-22-39(25-11-2-1-3-12-25)32(30(38)43)15-18-37(19-16-32)20-24-10-6-9-23-8-4-5-13-26(23)24/h1-6,8-13,27H,7,14-22H2,(H,36,40)(H,41,42)(H4,33,34,35)
• InChIKey: JYKGKCHERCOEBS-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 157.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid (CID 70251500) is 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid is NC(N)=NCCCC(NC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid?

The InChIKey is JYKGKCHERCOEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4/c33-31(34)35-17-7-14-27(29(41)42)36-28(40)21-38-22-39(25-11-2-1-3-12-25)32(30(38)43)15-18-37(19-16-32)20-24-10-6-9-23-8-4-5-13-26(23)24/h1-6,8-13,27H,7,14-22H2,(H,36,40)(H,41,42)(H4,33,34,35).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid has a molecular weight of 585.71 g/mol, XLogP of 2.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 70251500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).