2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C38H50N10O11 — CID 71480190

About 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 71480190) has the molecular formula C38H50N10O11 and a molecular weight of 822.88 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 71480190
• Molecular Formula: C38H50N10O11
• Molecular Weight: 822.88 g/mol
• Exact Mass: 822.37
• IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CO)NC(=O)c2ccc(C=O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C38H50N10O11/c39-38(40)42-16-6-10-25-33(55)43-19-30(51)44-28(18-31(52)53)37(59)47-27(17-22-7-2-1-3-8-22)36(58)46-26(35(57)45-25)9-4-5-15-41-34(56)29(21-50)48-32(54)24-13-11-23(20-49)12-14-24/h1-3,7-8,11-14,20,25-29,50H,4-6,9-10,15-19,21H2,(H,41,56)(H,43,55)(H,44,51)(H,45,57)(H,46,58)(H,47,59)(H,48,54)(H,52,53)(H4,39,40,42)/t25-,26-,27+,28-,29-/m0/s1
• InChIKey: LRKRGVBTBSMXFU-YTRKHUOHSA-N
• XLogP: -3.28
• TPSA: 342.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.88
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 71480190) is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CO)NC(=O)c2ccc(C=O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is LRKRGVBTBSMXFU-YTRKHUOHSA-N. The full InChI is InChI=1S/C38H50N10O11/c39-38(40)42-16-6-10-25-33(55)43-19-30(51)44-28(18-31(52)53)37(59)47-27(17-22-7-2-1-3-8-22)36(58)46-26(35(57)45-25)9-4-5-15-41-34(56)29(21-50)48-32(54)24-13-11-23(20-49)12-14-24/h1-3,7-8,11-14,20,25-29,50H,4-6,9-10,15-19,21H2,(H,41,56)(H,43,55)(H,44,51)(H,45,57)(H,46,58)(H,47,59)(H,48,54)(H,52,53)(H4,39,40,42)/t25-,26-,27+,28-,29-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 822.88 g/mol, XLogP of -3.28, 18 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 71480190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).