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

C45H49N3O8 — CID 6608626

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

9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6608626) has the molecular formula C45H49N3O8 and a molecular weight of 759.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 6608626
• Molecular Formula: C45H49N3O8
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.35
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• SMILES: O=C(C[C@H]1CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H](COCc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C45H49N3O8/c49-26-34(24-31-14-4-1-5-15-31)46-42(50)25-33-18-8-3-9-23-41(44(52)55-29-35(47-43(33)51)28-54-27-32-16-6-2-7-17-32)48-45(53)56-30-40-38-21-12-10-19-36(38)37-20-11-13-22-39(37)40/h1-8,10-17,19-22,33-35,40-41,49H,9,18,23-30H2,(H,46,50)(H,47,51)(H,48,53)/t33-,34-,35+,41+/m1/s1
• InChIKey: ITGCGQUMWGTANE-UOLSNJISSA-N
• XLogP: 5.60
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.90
LogP ≤ 5	5.60
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-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6608626) is 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is O=C(C[C@H]1CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H](COCc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1.

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

The InChIKey is ITGCGQUMWGTANE-UOLSNJISSA-N. The full InChI is InChI=1S/C45H49N3O8/c49-26-34(24-31-14-4-1-5-15-31)46-42(50)25-33-18-8-3-9-23-41(44(52)55-29-35(47-43(33)51)28-54-27-32-16-6-2-7-17-32)48-45(53)56-30-40-38-21-12-10-19-36(38)37-20-11-13-22-39(37)40/h1-8,10-17,19-22,33-35,40-41,49H,9,18,23-30H2,(H,46,50)(H,47,51)(H,48,53)/t33-,34-,35+,41+/m1/s1.

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

9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 759.90 g/mol, XLogP of 5.60, 13 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-[(3S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6608626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).