N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide

C26H48N6O4 — CID 157409719

About N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide

N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide (PubChem CID 157409719) has the molecular formula C26H48N6O4 and a molecular weight of 508.71 g/mol. Its IUPAC name is N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide
• PubChem CID: 157409719
• Molecular Formula: C26H48N6O4
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.37
• IUPAC Name: N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide
• SMILES: CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCCCCCNC1=O
• InChI: InChI=1S/C26H48N6O4/c1-5-20-24(36)29-15-11-9-7-6-8-10-14-26(4,32-22(34)18(2)3)21(33)17-19(23(35)31-20)13-12-16-30-25(27)28/h18-20H,5-17H2,1-4H3,(H,29,36)(H,31,35)(H,32,34)(H4,27,28,30)/t19-,20+,26-/m1/s1
• InChIKey: MFFUJKQTXVRQIL-BVFVYWQFSA-N
• XLogP: 1.90
• TPSA: 168.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide?

The IUPAC name of N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide (CID 157409719) is N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide?

The canonical SMILES for N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCCCCCNC1=O.

What is the InChIKey of N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide?

The InChIKey is MFFUJKQTXVRQIL-BVFVYWQFSA-N. The full InChI is InChI=1S/C26H48N6O4/c1-5-20-24(36)29-15-11-9-7-6-8-10-14-26(4,32-22(34)18(2)3)21(33)17-19(23(35)31-20)13-12-16-30-25(27)28/h18-20H,5-17H2,1-4H3,(H,29,36)(H,31,35)(H,32,34)(H4,27,28,30)/t19-,20+,26-/m1/s1.

What are the key properties of N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide?

N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide has a molecular weight of 508.71 g/mol, XLogP of 1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide is sourced from PubChem (CID 157409719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).