N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide

C33H42N10O6 — CID 135087520

About N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide (PubChem CID 135087520) has the molecular formula C33H42N10O6 and a molecular weight of 674.76 g/mol. Its IUPAC name is N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide
• PubChem CID: 135087520
• Molecular Formula: C33H42N10O6
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.33
• IUPAC Name: N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C33H42N10O6/c1-20(2)28-32(48)36-21(3)29(45)38-26(17-22-9-6-5-7-10-22)33(49)42(4)18-27(44)34-16-8-11-25(31(47)39-28)37-30(46)23-12-14-24(15-13-23)43-19-35-40-41-43/h5-7,9-10,12-15,19-21,25-26,28H,8,11,16-18H2,1-4H3,(H,34,44)(H,36,48)(H,37,46)(H,38,45)(H,39,47)/t21-,25+,26+,28-/m1/s1
• InChIKey: PHCHUNRNNQWKRY-PYGAOQJHSA-N
• XLogP: -0.50
• TPSA: 209.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide?

The IUPAC name of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide (CID 135087520) is N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide.

What is the SMILES notation for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide?

The canonical SMILES for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide is CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide?

The InChIKey is PHCHUNRNNQWKRY-PYGAOQJHSA-N. The full InChI is InChI=1S/C33H42N10O6/c1-20(2)28-32(48)36-21(3)29(45)38-26(17-22-9-6-5-7-10-22)33(49)42(4)18-27(44)34-16-8-11-25(31(47)39-28)37-30(46)23-12-14-24(15-13-23)43-19-35-40-41-43/h5-7,9-10,12-15,19-21,25-26,28H,8,11,16-18H2,1-4H3,(H,34,44)(H,36,48)(H,37,46)(H,38,45)(H,39,47)/t21-,25+,26+,28-/m1/s1.

What are the key properties of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide?

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide has a molecular weight of 674.76 g/mol, XLogP of -0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 135087520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).