9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

C45H48N4O8 — CID 4672972

About 9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 4672972) has the molecular formula C45H48N4O8 and a molecular weight of 772.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 4672972
• Molecular Formula: C45H48N4O8
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.35
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• SMILES: O=C(CC1CC=CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC(C(=O)Nc2ccc3ccccc3c2)NC1=O)NC1(CO)CCCC1
• InChI: InChI=1S/C45H48N4O8/c50-28-45(22-10-11-23-45)49-40(51)25-31-14-2-1-3-19-38(48-44(55)57-26-37-35-17-8-6-15-33(35)34-16-7-9-18-36(34)37)43(54)56-27-39(47-41(31)52)42(53)46-32-21-20-29-12-4-5-13-30(29)24-32/h1-2,4-9,12-13,15-18,20-21,24,31,37-39,50H,3,10-11,14,19,22-23,25-28H2,(H,46,53)(H,47,52)(H,48,55)(H,49,51)
• InChIKey: IXWUZRIVXLGLID-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 4672972) is 9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is O=C(CC1CC=CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC(C(=O)Nc2ccc3ccccc3c2)NC1=O)NC1(CO)CCCC1.

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

The InChIKey is IXWUZRIVXLGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O8/c50-28-45(22-10-11-23-45)49-40(51)25-31-14-2-1-3-19-38(48-44(55)57-26-37-35-17-8-6-15-33(35)34-16-7-9-18-36(34)37)43(54)56-27-39(47-41(31)52)42(53)46-32-21-20-29-12-4-5-13-30(29)24-32/h1-2,4-9,12-13,15-18,20-21,24,31,37-39,50H,3,10-11,14,19,22-23,25-28H2,(H,46,53)(H,47,52)(H,48,55)(H,49,51).

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

9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 772.90 g/mol, XLogP of 5.88, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 4672972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).