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-[(2S)-5-oxopyrrolidin-2-yl]acetamide

C29H38N6O6 — CID 169416122

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide (PubChem CID 169416122) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 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-[(2S)-5-oxopyrrolidin-2-yl]acetamide.

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide
• PubChem CID: 169416122
• Molecular Formula: C29H38N6O6
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.29
• 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-[(2S)-5-oxopyrrolidin-2-yl]acetamide
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C[C@@H]2CCC(=O)N2)CCCCNC(=O)c2coc1n2
• InChI: InChI=1S/C29H38N6O6/c1-17(2)25-29-34-22(16-41-29)26(38)30-13-7-6-10-20(32-24(37)15-19-11-12-23(36)31-19)27(39)33-21(28(40)35-25)14-18-8-4-3-5-9-18/h3-5,8-9,16-17,19-21,25H,6-7,10-15H2,1-2H3,(H,30,38)(H,31,36)(H,32,37)(H,33,39)(H,35,40)/t19-,20-,21-,25-/m0/s1
• InChIKey: XBXDVVDCJAPNSB-UKDJSQQHSA-N
• XLogP: 1.28
• TPSA: 171.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide?

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide (CID 169416122) 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-[(2S)-5-oxopyrrolidin-2-yl]acetamide.

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide?

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C[C@@H]2CCC(=O)N2)CCCCNC(=O)c2coc1n2.

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide?

The InChIKey is XBXDVVDCJAPNSB-UKDJSQQHSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-17(2)25-29-34-22(16-41-29)26(38)30-13-7-6-10-20(32-24(37)15-19-11-12-23(36)31-19)27(39)33-21(28(40)35-25)14-18-8-4-3-5-9-18/h3-5,8-9,16-17,19-21,25H,6-7,10-15H2,1-2H3,(H,30,38)(H,31,36)(H,32,37)(H,33,39)(H,35,40)/t19-,20-,21-,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-[(2S)-5-oxopyrrolidin-2-yl]acetamide?

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-[(2S)-5-oxopyrrolidin-2-yl]acetamide has a molecular weight of 566.66 g/mol, XLogP of 1.28, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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-[(2S)-5-oxopyrrolidin-2-yl]acetamide is sourced from PubChem (CID 169416122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).