N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide

C32H47N7O5 — CID 155984673

About N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide

N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide (PubChem CID 155984673) has the molecular formula C32H47N7O5 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
• PubChem CID: 155984673
• Molecular Formula: C32H47N7O5
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.36
• IUPAC Name: N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3
• InChI: InChI=1S/C32H47N7O5/c1-22(40)36-26(11-7-16-35-31(33)34)29(42)39-17-12-25-24(21-39)10-5-6-13-32(14-18-44-19-15-32)30(43)38-27(28(41)37-25)20-23-8-3-2-4-9-23/h2-6,8-9,24-27H,7,10-21H2,1H3,(H,36,40)(H,37,41)(H,38,43)(H4,33,34,35)/b6-5+/t24-,25-,26+,27-/m0/s1
• InChIKey: IYABPSPXACRXRN-CDTMJQMKSA-N
• XLogP: 0.75
• TPSA: 181.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?

The IUPAC name of N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide (CID 155984673) is N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide.

What is the SMILES notation for N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?

The canonical SMILES for N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide is CC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3.

What is the InChIKey of N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?

The InChIKey is IYABPSPXACRXRN-CDTMJQMKSA-N. The full InChI is InChI=1S/C32H47N7O5/c1-22(40)36-26(11-7-16-35-31(33)34)29(42)39-17-12-25-24(21-39)10-5-6-13-32(14-18-44-19-15-32)30(43)38-27(28(41)37-25)20-23-8-3-2-4-9-23/h2-6,8-9,24-27H,7,10-21H2,1H3,(H,36,40)(H,37,41)(H,38,43)(H4,33,34,35)/b6-5+/t24-,25-,26+,27-/m0/s1.

What are the key properties of N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?

N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide has a molecular weight of 609.77 g/mol, XLogP of 0.75, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 155984673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).