(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid

C40H38N2O4 — CID 46737310

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
SMILESCc1ccc(C(NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H38N2O4/c1-28-22-24-31(25-23-28)40(29-13-4-2-5-14-29,30-15-6-3-7-16-30)41-26-12-21-37(38(43)44)42-39(45)46-27-36-34-19-10-8-17-32(34)33-18-9-11-20-35(33)36/h2-11,13-20,22-25,36-37,41H,12,21,26-27H2,1H3,(H,42,45)(H,43,44)/t37-/m1/s1
InChIKeyRRYSGISHZIBOJC-DIPNUNPCSA-N
MW610.75 g/mol
LogP7.65
Rot. Bonds12

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid (PubChem CID 46737310) has the molecular formula C40H38N2O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
PubChem CID46737310
Molecular FormulaC40H38N2O4
Molecular Weight610.75 g/mol
Exact Mass610.28
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
SMILESCc1ccc(C(NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H38N2O4/c1-28-22-24-31(25-23-28)40(29-13-4-2-5-14-29,30-15-6-3-7-16-30)41-26-12-21-37(38(43)44)42-39(45)46-27-36-34-19-10-8-17-32(34)33-18-9-11-20-35(33)36/h2-11,13-20,22-25,36-37,41H,12,21,26-27H2,1H3,(H,42,45)(H,43,44)/t37-/m1/s1
InChIKeyRRYSGISHZIBOJC-DIPNUNPCSA-N
XLogP7.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate
CID 163342980
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid
CID 70962976
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 123134718
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid (CID 46737310) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid is Cc1ccc(C(NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid?
The InChIKey is RRYSGISHZIBOJC-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H38N2O4/c1-28-22-24-31(25-23-28)40(29-13-4-2-5-14-29,30-15-6-3-7-16-30)41-26-12-21-37(38(43)44)42-39(45)46-27-36-34-19-10-8-17-32(34)33-18-9-11-20-35(33)36/h2-11,13-20,22-25,36-37,41H,12,21,26-27H2,1H3,(H,42,45)(H,43,44)/t37-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid has a molecular weight of 610.75 g/mol, XLogP of 7.65, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid is sourced from PubChem (CID 46737310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).