(8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

C25H37N5O6 — CID 133075473

About (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

(8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (PubChem CID 133075473) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

Molecular Properties

• Compound Name: (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• PubChem CID: 133075473
• Molecular Formula: C25H37N5O6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.27
• IUPAC Name: (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• SMILES: CCN1CCC[C@H]1CNC(=O)[C@@H]1CCC(=O)N[C@@H](CO)C(=O)NCCCOc2ccccc2C(=O)N1
• InChI: InChI=1S/C25H37N5O6/c1-2-30-13-5-7-17(30)15-27-24(34)19-10-11-22(32)28-20(16-31)25(35)26-12-6-14-36-21-9-4-3-8-18(21)23(33)29-19/h3-4,8-9,17,19-20,31H,2,5-7,10-16H2,1H3,(H,26,35)(H,27,34)(H,28,32)(H,29,33)/t17-,19-,20-/m0/s1
• InChIKey: QZNSXYKIOOXOKU-IHPCNDPISA-N
• XLogP: -0.46
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The IUPAC name of (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (CID 133075473) is (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

What is the SMILES notation for (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The canonical SMILES for (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is CCN1CCC[C@H]1CNC(=O)[C@@H]1CCC(=O)N[C@@H](CO)C(=O)NCCCOc2ccccc2C(=O)N1.

What is the InChIKey of (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The InChIKey is QZNSXYKIOOXOKU-IHPCNDPISA-N. The full InChI is InChI=1S/C25H37N5O6/c1-2-30-13-5-7-17(30)15-27-24(34)19-10-11-22(32)28-20(16-31)25(35)26-12-6-14-36-21-9-4-3-8-18(21)23(33)29-19/h3-4,8-9,17,19-20,31H,2,5-7,10-16H2,1H3,(H,26,35)(H,27,34)(H,28,32)(H,29,33)/t17-,19-,20-/m0/s1.

What are the key properties of (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

(8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide has a molecular weight of 503.60 g/mol, XLogP of -0.46, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-(hydroxymethyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is sourced from PubChem (CID 133075473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).