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

C25H36N6O6 — CID 169415935

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

N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 169415935) has the molecular formula C25H36N6O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 169415935
• Molecular Formula: C25H36N6O6
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.27
• IUPAC Name: N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2cccn2C)CCCCNC(=O)c2coc1n2
• InChI: InChI=1S/C25H36N6O6/c1-14(2)12-17-25-29-18(13-37-25)21(33)26-10-6-5-8-16(27-23(35)19-9-7-11-31(19)4)22(34)30-20(15(3)32)24(36)28-17/h7,9,11,13-17,20,32H,5-6,8,10,12H2,1-4H3,(H,26,33)(H,27,35)(H,28,36)(H,30,34)/t15-,16+,17+,20+/m1/s1
• InChIKey: XZSUAWLTAVJZQH-YLAKUSLOSA-N
• XLogP: 0.79
• TPSA: 167.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide (CID 169415935) is N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2cccn2C)CCCCNC(=O)c2coc1n2.

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

The InChIKey is XZSUAWLTAVJZQH-YLAKUSLOSA-N. The full InChI is InChI=1S/C25H36N6O6/c1-14(2)12-17-25-29-18(13-37-25)21(33)26-10-6-5-8-16(27-23(35)19-9-7-11-31(19)4)22(34)30-20(15(3)32)24(36)28-17/h7,9,11,13-17,20,32H,5-6,8,10,12H2,1-4H3,(H,26,33)(H,27,35)(H,28,36)(H,30,34)/t15-,16+,17+,20+/m1/s1.

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

N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 0.79, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 169415935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).