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

C38H43N3O7 — CID 6608920

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

9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6608920) has the molecular formula C38H43N3O7 and a molecular weight of 653.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 6608920
• Molecular Formula: C38H43N3O7
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.31
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• SMILES: C[C@H]1CNC(=O)[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O1
• InChI: InChI=1S/C38H43N3O7/c1-25-22-39-36(44)27(21-35(43)40-28(23-42)20-26-12-4-2-5-13-26)14-6-3-7-19-34(37(45)48-25)41-38(46)47-24-33-31-17-10-8-15-29(31)30-16-9-11-18-32(30)33/h2-6,8-13,15-18,25,27-28,33-34,42H,7,14,19-24H2,1H3,(H,39,44)(H,40,43)(H,41,46)/t25-,27+,28+,34-/m0/s1
• InChIKey: YRZUCQLHEZBSQB-KWPNWNLQSA-N
• XLogP: 4.41
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6608920) is 9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is C[C@H]1CNC(=O)[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)CC=CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O1.

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

The InChIKey is YRZUCQLHEZBSQB-KWPNWNLQSA-N. The full InChI is InChI=1S/C38H43N3O7/c1-25-22-39-36(44)27(21-35(43)40-28(23-42)20-26-12-4-2-5-13-26)14-6-3-7-19-34(37(45)48-25)41-38(46)47-24-33-31-17-10-8-15-29(31)30-16-9-11-18-32(30)33/h2-6,8-13,15-18,25,27-28,33-34,42H,7,14,19-24H2,1H3,(H,39,44)(H,40,43)(H,41,46)/t25-,27+,28+,34-/m0/s1.

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

9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 653.78 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6608920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).