9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

C35H43N3O7 — CID 6608987

About 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6608987) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 6608987
• Molecular Formula: C35H43N3O7
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.31
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• SMILES: CC1(C)COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N1
• InChI: InChI=1S/C35H43N3O7/c1-35(2)22-45-33(42)30(17-5-3-4-11-23(32(41)37-35)19-31(40)38-18-10-12-24(38)20-39)36-34(43)44-21-29-27-15-8-6-13-25(27)26-14-7-9-16-28(26)29/h3-4,6-9,13-16,23-24,29-30,39H,5,10-12,17-22H2,1-2H3,(H,36,43)(H,37,41)/t23-,24+,30+/m1/s1
• InChIKey: JSMVGRZMCOSGNN-QEGDFHJFSA-N
• XLogP: 4.06
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6608987) is 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is CC1(C)COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The InChIKey is JSMVGRZMCOSGNN-QEGDFHJFSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-35(2)22-45-33(42)30(17-5-3-4-11-23(32(41)37-35)19-31(40)38-18-10-12-24(38)20-39)36-34(43)44-21-29-27-15-8-6-13-25(27)26-14-7-9-16-28(26)29/h3-4,6-9,13-16,23-24,29-30,39H,5,10-12,17-22H2,1-2H3,(H,36,43)(H,37,41)/t23-,24+,30+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 617.74 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6608987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).