benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate

C45H47N3O9 — CID 6608811

About benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate

benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate (PubChem CID 6608811) has the molecular formula C45H47N3O9 and a molecular weight of 773.88 g/mol. Its IUPAC name is benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
• PubChem CID: 6608811
• Molecular Formula: C45H47N3O9
• Molecular Weight: 773.88 g/mol
• Exact Mass: 773.33
• IUPAC Name: benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
• SMILES: O=C(N[C@H]1CCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](C(=O)OCc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C45H47N3O9/c49-25-24-48(27-31-14-4-1-5-15-31)41(50)26-33-18-8-3-9-23-39(43(52)56-30-40(46-42(33)51)44(53)55-28-32-16-6-2-7-17-32)47-45(54)57-29-38-36-21-12-10-19-34(36)35-20-11-13-22-37(35)38/h1-8,10-17,19-22,33,38-40,49H,9,18,23-30H2,(H,46,51)(H,47,54)/t33-,39+,40-/m1/s1
• InChIKey: YXGNFEMYBZOAJC-FOMDDGNBSA-N
• XLogP: 5.43
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.88
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

The IUPAC name of benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate (CID 6608811) is benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate.

What is the SMILES notation for benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

The canonical SMILES for benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate is O=C(N[C@H]1CCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](C(=O)OCc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

The InChIKey is YXGNFEMYBZOAJC-FOMDDGNBSA-N. The full InChI is InChI=1S/C45H47N3O9/c49-25-24-48(27-31-14-4-1-5-15-31)41(50)26-33-18-8-3-9-23-39(43(52)56-30-40(46-42(33)51)44(53)55-28-32-16-6-2-7-17-32)47-45(54)57-29-38-36-21-12-10-19-34(36)35-20-11-13-22-37(35)38/h1-8,10-17,19-22,33,38-40,49H,9,18,23-30H2,(H,46,51)(H,47,54)/t33-,39+,40-/m1/s1.

What are the key properties of benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate has a molecular weight of 773.88 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate is sourced from PubChem (CID 6608811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).