(1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide

C35H53N7O6 — CID 135092491

About (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide

(1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide (PubChem CID 135092491) has the molecular formula C35H53N7O6 and a molecular weight of 667.85 g/mol. Its IUPAC name is (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide.

Molecular Properties

• Compound Name: (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
• PubChem CID: 135092491
• Molecular Formula: C35H53N7O6
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.41
• IUPAC Name: (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN3CCCC[C@H]23)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C35H53N7O6/c1-22(2)30-34(47)37-23(3)31(44)39-27(20-24-12-6-5-7-13-24)35(48)41(4)21-29(43)36-17-10-15-26(33(46)40-30)38-32(45)25-14-11-19-42-18-9-8-16-28(25)42/h5-7,12-13,22-23,25-28,30H,8-11,14-21H2,1-4H3,(H,36,43)(H,37,47)(H,38,45)(H,39,44)(H,40,46)/t23-,25-,26+,27+,28-,30-/m1/s1
• InChIKey: QYGKSQPBIQHUSZ-OGVPTPHCSA-N
• XLogP: 0.48
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide?

The IUPAC name of (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide (CID 135092491) is (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide.

What is the SMILES notation for (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide?

The canonical SMILES for (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide is CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN3CCCC[C@H]23)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide?

The InChIKey is QYGKSQPBIQHUSZ-OGVPTPHCSA-N. The full InChI is InChI=1S/C35H53N7O6/c1-22(2)30-34(47)37-23(3)31(44)39-27(20-24-12-6-5-7-13-24)35(48)41(4)21-29(43)36-17-10-15-26(33(46)40-30)38-32(45)25-14-11-19-42-18-9-8-16-28(25)42/h5-7,12-13,22-23,25-28,30H,8-11,14-21H2,1-4H3,(H,36,43)(H,37,47)(H,38,45)(H,39,44)(H,40,46)/t23-,25-,26+,27+,28-,30-/m1/s1.

What are the key properties of (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide?

(1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide has a molecular weight of 667.85 g/mol, XLogP of 0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide is sourced from PubChem (CID 135092491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).