9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate

C48H47N3O5 — CID 102023209

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H47N3O5/c1-55-39-29-25-37(26-30-39)48(35-14-4-2-5-15-35,36-16-6-3-7-17-36)49-31-13-12-22-45(46(53)50-38-27-23-34(32-52)24-28-38)51-47(54)56-33-44-42-20-10-8-18-40(42)41-19-9-11-21-43(41)44/h2-11,14-21,23-30,44-45,49,52H,12-13,22,31-33H2,1H3,(H,50,53)(H,51,54)/t45-/m0/s1
InChIKeyLVWOSFVCKUKLDV-GWHBCOKCSA-N
MW745.92 g/mol
LogP8.79
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 102023209) has the molecular formula C48H47N3O5 and a molecular weight of 745.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID102023209
Molecular FormulaC48H47N3O5
Molecular Weight745.92 g/mol
Exact Mass745.35
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H47N3O5/c1-55-39-29-25-37(26-30-39)48(35-14-4-2-5-15-35,36-16-6-3-7-17-36)49-31-13-12-22-45(46(53)50-38-27-23-34(32-52)24-28-38)51-47(54)56-33-44-42-20-10-8-18-40(42)41-19-9-11-21-43(41)44/h2-11,14-21,23-30,44-45,49,52H,12-13,22,31-33H2,1H3,(H,50,53)(H,51,54)/t45-/m0/s1
InChIKeyLVWOSFVCKUKLDV-GWHBCOKCSA-N
XLogP8.79
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.92
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate (CID 102023209) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate is COc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is LVWOSFVCKUKLDV-GWHBCOKCSA-N. The full InChI is InChI=1S/C48H47N3O5/c1-55-39-29-25-37(26-30-39)48(35-14-4-2-5-15-35,36-16-6-3-7-17-36)49-31-13-12-22-45(46(53)50-38-27-23-34(32-52)24-28-38)51-47(54)56-33-44-42-20-10-8-18-40(42)41-19-9-11-21-43(41)44/h2-11,14-21,23-30,44-45,49,52H,12-13,22,31-33H2,1H3,(H,50,53)(H,51,54)/t45-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 745.92 g/mol, XLogP of 8.79, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 102023209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).