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

C45H49N3O7S — CID 6608796

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

9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6608796) has the molecular formula C45H49N3O7S and a molecular weight of 775.97 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 6608796
• Molecular Formula: C45H49N3O7S
• Molecular Weight: 775.97 g/mol
• Exact Mass: 775.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• SMILES: O=C(N[C@H]1CCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](CSCc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C45H49N3O7S/c49-25-24-48(27-32-14-4-1-5-15-32)42(50)26-34-18-8-3-9-23-41(44(52)54-28-35(46-43(34)51)31-56-30-33-16-6-2-7-17-33)47-45(53)55-29-40-38-21-12-10-19-36(38)37-20-11-13-22-39(37)40/h1-8,10-17,19-22,34-35,40-41,49H,9,18,23-31H2,(H,46,51)(H,47,53)/t34-,35-,41+/m1/s1
• InChIKey: HPOSXUPMJZMYPF-DNYGIMPFSA-N
• XLogP: 6.62
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
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-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6608796) is 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is O=C(N[C@H]1CCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](CSCc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is HPOSXUPMJZMYPF-DNYGIMPFSA-N. The full InChI is InChI=1S/C45H49N3O7S/c49-25-24-48(27-32-14-4-1-5-15-32)42(50)26-34-18-8-3-9-23-41(44(52)54-28-35(46-43(34)51)31-56-30-33-16-6-2-7-17-33)47-45(53)55-29-40-38-21-12-10-19-36(38)37-20-11-13-22-39(37)40/h1-8,10-17,19-22,34-35,40-41,49H,9,18,23-31H2,(H,46,51)(H,47,53)/t34-,35-,41+/m1/s1.

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

9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 775.97 g/mol, XLogP of 6.62, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-(benzylsulfanylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6608796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).