2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide

C36H44N10O7 — CID 71551863

About 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide

2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (PubChem CID 71551863) has the molecular formula C36H44N10O7 and a molecular weight of 728.81 g/mol. Its IUPAC name is 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
• PubChem CID: 71551863
• Molecular Formula: C36H44N10O7
• Molecular Weight: 728.81 g/mol
• Exact Mass: 728.34
• IUPAC Name: 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CNC(=O)c2ccccc2N)NC1=O
• InChI: InChI=1S/C36H44N10O7/c37-25-10-5-4-9-24(25)31(49)41-19-29-35(53)45-27(17-21-7-2-1-3-8-21)32(50)42-20-30(48)43-28(18-22-12-14-23(47)15-13-22)34(52)44-26(33(51)46-29)11-6-16-40-36(38)39/h1-5,7-10,12-15,26-29,47H,6,11,16-20,37H2,(H,41,49)(H,42,50)(H,43,48)(H,44,52)(H,45,53)(H,46,51)(H4,38,39,40)/t26-,27+,28-,29-/m0/s1
• InChIKey: OGMMUVSZSFSCOQ-CRNKYVSFSA-N
• XLogP: -1.69
• TPSA: 285.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.81
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The IUPAC name of 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (CID 71551863) is 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.

What is the SMILES notation for 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The canonical SMILES for 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CNC(=O)c2ccccc2N)NC1=O.

What is the InChIKey of 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The InChIKey is OGMMUVSZSFSCOQ-CRNKYVSFSA-N. The full InChI is InChI=1S/C36H44N10O7/c37-25-10-5-4-9-24(25)31(49)41-19-29-35(53)45-27(17-21-7-2-1-3-8-21)32(50)42-20-30(48)43-28(18-22-12-14-23(47)15-13-22)34(52)44-26(33(51)46-29)11-6-16-40-36(38)39/h1-5,7-10,12-15,26-29,47H,6,11,16-20,37H2,(H,41,49)(H,42,50)(H,43,48)(H,44,52)(H,45,53)(H,46,51)(H4,38,39,40)/t26-,27+,28-,29-/m0/s1.

What are the key properties of 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide has a molecular weight of 728.81 g/mol, XLogP of -1.69, 11 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is sourced from PubChem (CID 71551863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).