N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide

C29H45N7O6 — CID 161142045

About N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide

N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide (PubChem CID 161142045) has the molecular formula C29H45N7O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
• PubChem CID: 161142045
• Molecular Formula: C29H45N7O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.34
• IUPAC Name: N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
• SMILES: CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccc(OC)cc2)NC1=O
• InChI: InChI=1S/C29H45N7O6/c1-6-21-26(40)35-23(18-9-11-20(42-5)12-10-18)27(41)32-15-13-29(4,36-24(38)17(2)3)22(37)16-19(25(39)34-21)8-7-14-33-28(30)31/h9-12,17,19,21,23H,6-8,13-16H2,1-5H3,(H,32,41)(H,34,39)(H,35,40)(H,36,38)(H4,30,31,33)/t19-,21+,23-,29-/m1/s1
• InChIKey: UNONIWPMNMWWJP-FWBDZRFQSA-N
• XLogP: 0.43
• TPSA: 207.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?

The IUPAC name of N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide (CID 161142045) is N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?

The canonical SMILES for N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccc(OC)cc2)NC1=O.

What is the InChIKey of N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?

The InChIKey is UNONIWPMNMWWJP-FWBDZRFQSA-N. The full InChI is InChI=1S/C29H45N7O6/c1-6-21-26(40)35-23(18-9-11-20(42-5)12-10-18)27(41)32-15-13-29(4,36-24(38)17(2)3)22(37)16-19(25(39)34-21)8-7-14-33-28(30)31/h9-12,17,19,21,23H,6-8,13-16H2,1-5H3,(H,32,41)(H,34,39)(H,35,40)(H,36,38)(H4,30,31,33)/t19-,21+,23-,29-/m1/s1.

What are the key properties of N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?

N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide has a molecular weight of 587.72 g/mol, XLogP of 0.43, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide is sourced from PubChem (CID 161142045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).