benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate

C28H37N3O7 — CID 6608285

About benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate

benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate (PubChem CID 6608285) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate
• PubChem CID: 6608285
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate
• SMILES: O=C(N[C@@H]1CC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N2CCC[C@H]2COC1=O)OCc1ccccc1
• InChI: InChI=1S/C28H37N3O7/c32-17-22-11-6-14-30(22)25(33)16-21-10-4-5-13-24(29-28(36)38-18-20-8-2-1-3-9-20)27(35)37-19-23-12-7-15-31(23)26(21)34/h1-5,8-9,21-24,32H,6-7,10-19H2,(H,29,36)/t21-,22+,23+,24-/m1/s1
• InChIKey: XJARKMFJFRWESY-NAVOZUGXSA-N
• XLogP: 2.16
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate?

The IUPAC name of benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate (CID 6608285) is benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate?

The canonical SMILES for benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate is O=C(N[C@@H]1CC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N2CCC[C@H]2COC1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate?

The InChIKey is XJARKMFJFRWESY-NAVOZUGXSA-N. The full InChI is InChI=1S/C28H37N3O7/c32-17-22-11-6-14-30(22)25(33)16-21-10-4-5-13-24(29-28(36)38-18-20-8-2-1-3-9-20)27(35)37-19-23-12-7-15-31(23)26(21)34/h1-5,8-9,21-24,32H,6-7,10-19H2,(H,29,36)/t21-,22+,23+,24-/m1/s1.

What are the key properties of benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate?

benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate has a molecular weight of 527.62 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate is sourced from PubChem (CID 6608285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).