(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C41H42N2O5 — CID 123134718

IUPAC(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(C2=CC=CCC2)c2ccccc2)cc1
InChIInChI=1S/C41H42N2O5/c1-47-32-25-23-31(24-26-32)41(29-14-4-2-5-15-29,30-16-6-3-7-17-30)42-27-13-12-22-38(39(44)45)43-40(46)48-28-37-35-20-10-8-18-33(35)34-19-9-11-21-36(34)37/h2-6,8-11,14-16,18-21,23-26,37-38,42H,7,12-13,17,22,27-28H2,1H3,(H,43,46)(H,44,45)/t38-,41?/m0/s1
InChIKeyNULDGXQMULVWIE-OTKZQKHGSA-N
MW642.80 g/mol
LogP7.97
Rot. Bonds14

About (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 123134718) has the molecular formula C41H42N2O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID123134718
Molecular FormulaC41H42N2O5
Molecular Weight642.80 g/mol
Exact Mass642.31
IUPAC Name(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(C2=CC=CCC2)c2ccccc2)cc1
InChIInChI=1S/C41H42N2O5/c1-47-32-25-23-31(24-26-32)41(29-14-4-2-5-15-29,30-16-6-3-7-17-30)42-27-13-12-22-38(39(44)45)43-40(46)48-28-37-35-20-10-8-18-33(35)34-19-9-11-21-36(34)37/h2-6,8-11,14-16,18-21,23-26,37-38,42H,7,12-13,17,22,27-28H2,1H3,(H,43,46)(H,44,45)/t38-,41?/m0/s1
InChIKeyNULDGXQMULVWIE-OTKZQKHGSA-N
XLogP7.97
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
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-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
CID 46737310
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(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)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 123134718) is (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is COc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(C2=CC=CCC2)c2ccccc2)cc1.
What is the InChIKey of (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is NULDGXQMULVWIE-OTKZQKHGSA-N. The full InChI is InChI=1S/C41H42N2O5/c1-47-32-25-23-31(24-26-32)41(29-14-4-2-5-15-29,30-16-6-3-7-17-30)42-27-13-12-22-38(39(44)45)43-40(46)48-28-37-35-20-10-8-18-33(35)34-19-9-11-21-36(34)37/h2-6,8-11,14-16,18-21,23-26,37-38,42H,7,12-13,17,22,27-28H2,1H3,(H,43,46)(H,44,45)/t38-,41?/m0/s1.
What are the key properties of (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 642.80 g/mol, XLogP of 7.97, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 123134718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).