9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

C45H49N3O8 — CID 4129325

About 9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 4129325) has the molecular formula C45H49N3O8 and a molecular weight of 759.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 4129325
• Molecular Formula: C45H49N3O8
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.35
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• SMILES: CC1COC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)CCC=CCC(CC(=O)NC(CO)Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
• InChI: InChI=1S/C45H49N3O8/c1-30-27-55-44(52)41(48-45(53)56-29-40-38-17-10-8-15-36(38)37-16-9-11-18-39(37)40)19-7-3-6-14-33(43(51)46-30)25-42(50)47-34(26-49)24-31-20-22-35(23-21-31)54-28-32-12-4-2-5-13-32/h2-6,8-13,15-18,20-23,30,33-34,40-41,49H,7,14,19,24-29H2,1H3,(H,46,51)(H,47,50)(H,48,53)
• InChIKey: XVSRGASGRFBTBJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.90
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
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-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 4129325) is 9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-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-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is CC1COC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)CCC=CCC(CC(=O)NC(CO)Cc2ccc(OCc3ccccc3)cc2)C(=O)N1.

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

The InChIKey is XVSRGASGRFBTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N3O8/c1-30-27-55-44(52)41(48-45(53)56-29-40-38-17-10-8-15-36(38)37-16-9-11-18-39(37)40)19-7-3-6-14-33(43(51)46-30)25-42(50)47-34(26-49)24-31-20-22-35(23-21-31)54-28-32-12-4-2-5-13-32/h2-6,8-13,15-18,20-23,30,33-34,40-41,49H,7,14,19,24-29H2,1H3,(H,46,51)(H,47,50)(H,48,53).

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

9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 759.90 g/mol, XLogP of 5.99, 12 rotatable bonds, 4 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-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 4129325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).