9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate

C58H57FN4O6 — CID 88921253

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate
SMILESCOc1ccc(C(N[C@@H](CCCCNC(=O)C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(F)cc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H57FN4O6/c1-68-48-33-27-45(28-34-48)58(43-14-4-2-5-15-43,44-16-6-3-7-17-44)63-54(56(66)62-47-31-23-40(38-64)24-32-47)22-12-13-35-60-55(65)36-42(41-25-29-46(59)30-26-41)37-61-57(67)69-39-53-51-20-10-8-18-49(51)50-19-9-11-21-52(50)53/h2-11,14-21,23-34,42,53-54,63-64H,12-13,22,35-39H2,1H3,(H,60,65)(H,61,67)(H,62,66)/t42-,54+/m1/s1
InChIKeyJGMYTWLTPHWQJQ-IMHHUSEBSA-N
MW925.11 g/mol
LogP10.21
Rot. Bonds21

About 9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate (PubChem CID 88921253) has the molecular formula C58H57FN4O6 and a molecular weight of 925.11 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate
PubChem CID88921253
Molecular FormulaC58H57FN4O6
Molecular Weight925.11 g/mol
Exact Mass924.43
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate
SMILESCOc1ccc(C(N[C@@H](CCCCNC(=O)C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(F)cc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H57FN4O6/c1-68-48-33-27-45(28-34-48)58(43-14-4-2-5-15-43,44-16-6-3-7-17-44)63-54(56(66)62-47-31-23-40(38-64)24-32-47)22-12-13-35-60-55(65)36-42(41-25-29-46(59)30-26-41)37-61-57(67)69-39-53-51-20-10-8-18-49(51)50-19-9-11-21-52(50)53/h2-11,14-21,23-34,42,53-54,63-64H,12-13,22,35-39H2,1H3,(H,60,65)(H,61,67)(H,62,66)/t42-,54+/m1/s1
InChIKeyJGMYTWLTPHWQJQ-IMHHUSEBSA-N
XLogP10.21
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.11
LogP ≤ 510.21
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)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate (CID 88921253) is 9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate is COc1ccc(C(N[C@@H](CCCCNC(=O)C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(F)cc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate?
The InChIKey is JGMYTWLTPHWQJQ-IMHHUSEBSA-N. The full InChI is InChI=1S/C58H57FN4O6/c1-68-48-33-27-45(28-34-48)58(43-14-4-2-5-15-43,44-16-6-3-7-17-44)63-54(56(66)62-47-31-23-40(38-64)24-32-47)22-12-13-35-60-55(65)36-42(41-25-29-46(59)30-26-41)37-61-57(67)69-39-53-51-20-10-8-18-49(51)50-19-9-11-21-52(50)53/h2-11,14-21,23-34,42,53-54,63-64H,12-13,22,35-39H2,1H3,(H,60,65)(H,61,67)(H,62,66)/t42-,54+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate has a molecular weight of 925.11 g/mol, XLogP of 10.21, 21 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)-2-(4-fluorophenyl)-4-[[(5S)-6-[4-(hydroxymethyl)anilino]-5-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 88921253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).