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

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

9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 6609156) has the molecular formula C43H45N3O7 and a molecular weight of 715.85 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-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-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
PubChem CID	6609156
Molecular Formula	C43H45N3O7
Molecular Weight	715.85 g/mol
Exact Mass	715.33
IUPAC Name	9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-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)Cc1ccccc1
InChI	InChI=1S/C43H45N3O7/c47-26-32(24-29-14-4-1-5-15-29)44-40(48)25-31-18-8-3-9-23-38(42(50)52-28-39(45-41(31)49)30-16-6-2-7-17-30)46-43(51)53-27-37-35-21-12-10-19-33(35)34-20-11-13-22-36(34)37/h1-8,10-17,19-22,31-32,37-39,47H,9,18,23-28H2,(H,44,48)(H,45,49)(H,46,51)/t31-,32+,38+,39+/m1/s1
InChIKey	SFTJBKVFIJGIAQ-HWFXAMQTSA-N
XLogP	5.76
TPSA	143.06 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-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-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 6609156) is 9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-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-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-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-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-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)Cc1ccccc1.

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

The InChIKey is SFTJBKVFIJGIAQ-HWFXAMQTSA-N. The full InChI is InChI=1S/C43H45N3O7/c47-26-32(24-29-14-4-1-5-15-29)44-40(48)25-31-18-8-3-9-23-38(42(50)52-28-39(45-41(31)49)30-16-6-2-7-17-30)46-43(51)53-27-37-35-21-12-10-19-33(35)34-20-11-13-22-36(34)37/h1-8,10-17,19-22,31-32,37-39,47H,9,18,23-28H2,(H,44,48)(H,45,49)(H,46,51)/t31-,32+,38+,39+/m1/s1.

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

9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 715.85 g/mol, XLogP of 5.76, 10 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-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 6609156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).