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

C50H51N3O8 — CID 6608865

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

9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6608865) has the molecular formula C50H51N3O8 and a molecular weight of 821.97 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 6608865
• Molecular Formula: C50H51N3O8
• Molecular Weight: 821.97 g/mol
• Exact Mass: 821.37
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-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](c2ccccc2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C50H51N3O8/c54-30-38(28-34-24-26-39(27-25-34)59-31-35-14-4-1-5-15-35)51-47(55)29-37-18-8-3-9-23-45(49(57)60-33-46(52-48(37)56)36-16-6-2-7-17-36)53-50(58)61-32-44-42-21-12-10-19-40(42)41-20-11-13-22-43(41)44/h1-8,10-17,19-22,24-27,37-38,44-46,54H,9,18,23,28-33H2,(H,51,55)(H,52,56)(H,53,58)/t37-,38+,45+,46-/m1/s1
• InChIKey: PNZXWOHIIMPRDL-RDILDWRFSA-N
• XLogP: 7.34
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.97
LogP ≤ 5	7.34
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-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6608865) is 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-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-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-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](c2ccccc2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

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

The InChIKey is PNZXWOHIIMPRDL-RDILDWRFSA-N. The full InChI is InChI=1S/C50H51N3O8/c54-30-38(28-34-24-26-39(27-25-34)59-31-35-14-4-1-5-15-35)51-47(55)29-37-18-8-3-9-23-45(49(57)60-33-46(52-48(37)56)36-16-6-2-7-17-36)53-50(58)61-32-44-42-21-12-10-19-40(42)41-20-11-13-22-43(41)44/h1-8,10-17,19-22,24-27,37-38,44-46,54H,9,18,23,28-33H2,(H,51,55)(H,52,56)(H,53,58)/t37-,38+,45+,46-/m1/s1.

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

9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 821.97 g/mol, XLogP of 7.34, 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-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6608865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).