9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C57H56N4O6 — CID 59952240

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H56N4O6/c1-66-46-34-30-44(31-35-46)57(42-19-7-3-8-20-42,43-21-9-4-10-22-43)58-36-16-15-27-52(54(63)59-45-32-28-41(38-62)29-33-45)60-55(64)53(37-40-17-5-2-6-18-40)61-56(65)67-39-51-49-25-13-11-23-47(49)48-24-12-14-26-50(48)51/h2-14,17-26,28-35,51-53,58,62H,15-16,27,36-39H2,1H3,(H,59,63)(H,60,64)(H,61,65)/t52?,53-/m0/s1
InChIKeyQCCBVQOZKGLFBU-FMZUJJTGSA-N
MW893.10 g/mol
LogP9.51
Rot. Bonds20

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 59952240) has the molecular formula C57H56N4O6 and a molecular weight of 893.10 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID59952240
Molecular FormulaC57H56N4O6
Molecular Weight893.10 g/mol
Exact Mass892.42
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H56N4O6/c1-66-46-34-30-44(31-35-46)57(42-19-7-3-8-20-42,43-21-9-4-10-22-43)58-36-16-15-27-52(54(63)59-45-32-28-41(38-62)29-33-45)60-55(64)53(37-40-17-5-2-6-18-40)61-56(65)67-39-51-49-25-13-11-23-47(49)48-24-12-14-26-50(48)51/h2-14,17-26,28-35,51-53,58,62H,15-16,27,36-39H2,1H3,(H,59,63)(H,60,64)(H,61,65)/t52?,53-/m0/s1
InChIKeyQCCBVQOZKGLFBU-FMZUJJTGSA-N
XLogP9.51
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.10
LogP ≤ 59.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 59952240) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QCCBVQOZKGLFBU-FMZUJJTGSA-N. The full InChI is InChI=1S/C57H56N4O6/c1-66-46-34-30-44(31-35-46)57(42-19-7-3-8-20-42,43-21-9-4-10-22-43)58-36-16-15-27-52(54(63)59-45-32-28-41(38-62)29-33-45)60-55(64)53(37-40-17-5-2-6-18-40)61-56(65)67-39-51-49-25-13-11-23-47(49)48-24-12-14-26-50(48)51/h2-14,17-26,28-35,51-53,58,62H,15-16,27,36-39H2,1H3,(H,59,63)(H,60,64)(H,61,65)/t52?,53-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 893.10 g/mol, XLogP of 9.51, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 59952240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).