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]-3-chloropyridine-4-carboxamide

C31H40ClN7O6 — CID 135108541

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]-3-chloropyridine-4-carboxamide

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]-3-chloropyridine-4-carboxamide (PubChem CID 135108541) has the molecular formula C31H40ClN7O6 and a molecular weight of 642.16 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]-3-chloropyridine-4-carboxamide.

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]-3-chloropyridine-4-carboxamide
• PubChem CID: 135108541
• Molecular Formula: C31H40ClN7O6
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.27
• 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]-3-chloropyridine-4-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccncc2Cl)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C31H40ClN7O6/c1-18(2)26-30(44)35-19(3)27(41)37-24(15-20-9-6-5-7-10-20)31(45)39(4)17-25(40)34-13-8-11-23(29(43)38-26)36-28(42)21-12-14-33-16-22(21)32/h5-7,9-10,12,14,16,18-19,23-24,26H,8,11,13,15,17H2,1-4H3,(H,34,40)(H,35,44)(H,36,42)(H,37,41)(H,38,43)/t19-,23+,24+,26-/m1/s1
• InChIKey: CBJYOWAXYVYYRT-POWYGARRSA-N
• XLogP: 0.57
• TPSA: 178.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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]-3-chloropyridine-4-carboxamide?

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]-3-chloropyridine-4-carboxamide (CID 135108541) 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]-3-chloropyridine-4-carboxamide.

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]-3-chloropyridine-4-carboxamide?

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]-3-chloropyridine-4-carboxamide is CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccncc2Cl)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]-3-chloropyridine-4-carboxamide?

The InChIKey is CBJYOWAXYVYYRT-POWYGARRSA-N. The full InChI is InChI=1S/C31H40ClN7O6/c1-18(2)26-30(44)35-19(3)27(41)37-24(15-20-9-6-5-7-10-20)31(45)39(4)17-25(40)34-13-8-11-23(29(43)38-26)36-28(42)21-12-14-33-16-22(21)32/h5-7,9-10,12,14,16,18-19,23-24,26H,8,11,13,15,17H2,1-4H3,(H,34,40)(H,35,44)(H,36,42)(H,37,41)(H,38,43)/t19-,23+,24+,26-/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]-3-chloropyridine-4-carboxamide?

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]-3-chloropyridine-4-carboxamide has a molecular weight of 642.16 g/mol, XLogP of 0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 7 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]-3-chloropyridine-4-carboxamide is sourced from PubChem (CID 135108541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).