N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide

C30H36N6O6 — CID 169419422

About N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide

N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide (PubChem CID 169419422) has the molecular formula C30H36N6O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide
• PubChem CID: 169419422
• Molecular Formula: C30H36N6O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.27
• IUPAC Name: N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide
• SMILES: COc1cc(C(=O)N[C@H]2CCCCNC(=O)c3coc(n3)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)ccn1
• InChI: InChI=1S/C30H36N6O6/c1-18(2)25-30-35-23(17-42-30)27(38)32-13-8-7-11-21(33-26(37)20-12-14-31-24(16-20)41-3)28(39)34-22(29(40)36-25)15-19-9-5-4-6-10-19/h4-6,9-10,12,14,16-18,21-22,25H,7-8,11,13,15H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)(H,36,40)/t21-,22-,25-/m0/s1
• InChIKey: CFEAWEZUCAIRKX-HWBMXIPRSA-N
• XLogP: 2.33
• TPSA: 164.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide?

The IUPAC name of N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide (CID 169419422) is N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide?

The canonical SMILES for N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide is COc1cc(C(=O)N[C@H]2CCCCNC(=O)c3coc(n3)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)ccn1.

What is the InChIKey of N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide?

The InChIKey is CFEAWEZUCAIRKX-HWBMXIPRSA-N. The full InChI is InChI=1S/C30H36N6O6/c1-18(2)25-30-35-23(17-42-30)27(38)32-13-8-7-11-21(33-26(37)20-12-14-31-24(16-20)41-3)28(39)34-22(29(40)36-25)15-19-9-5-4-6-10-19/h4-6,9-10,12,14,16-18,21-22,25H,7-8,11,13,15H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)(H,36,40)/t21-,22-,25-/m0/s1.

What are the key properties of N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide?

N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide is sourced from PubChem (CID 169419422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).