(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C36H44N6O6 — CID 133077014

About (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133077014) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133077014
• Molecular Formula: C36H44N6O6
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.33
• IUPAC Name: (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OC[C@H](C)NC1=O
• InChI: InChI=1S/C36H44N6O6/c1-23(2)32-36(47)39-24(3)22-48-30-16-9-8-15-27(30)33(44)40-28(34(45)38-19-17-26-14-10-11-18-37-26)21-31(43)42(4)29(35(46)41-32)20-25-12-6-5-7-13-25/h5-16,18,23-24,28-29,32H,17,19-22H2,1-4H3,(H,38,45)(H,39,47)(H,40,44)(H,41,46)/t24-,28-,29-,32+/m0/s1
• InChIKey: PBDXKWCVYXFGJU-ARFQCTDUSA-N
• XLogP: 2.04
• TPSA: 158.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133077014) is (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OC[C@H](C)NC1=O.

What is the InChIKey of (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is PBDXKWCVYXFGJU-ARFQCTDUSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-23(2)32-36(47)39-24(3)22-48-30-16-9-8-15-27(30)33(44)40-28(34(45)38-19-17-26-14-10-11-18-37-26)21-31(43)42(4)29(35(46)41-32)20-25-12-6-5-7-13-25/h5-16,18,23-24,28-29,32H,17,19-22H2,1-4H3,(H,38,45)(H,39,47)(H,40,44)(H,41,46)/t24-,28-,29-,32+/m0/s1.

What are the key properties of (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 656.78 g/mol, XLogP of 2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133077014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).