3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid

C44H45N3O6 — CID 130470206

IUPAC3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H45N3O6/c1-52-34-25-23-33(24-26-34)44(31-14-4-2-5-15-31,32-16-6-3-7-17-32)46-28-13-12-22-40(42(50)45-29-27-41(48)49)47-43(51)53-30-39-37-20-10-8-18-35(37)36-19-9-11-21-38(36)39/h2-11,14-21,23-26,39-40,46H,12-13,22,27-30H2,1H3,(H,45,50)(H,47,51)(H,48,49)/t40-/m0/s1
InChIKeyKFGUSQDUPLTWIF-FAIXQHPJSA-N
MW711.86 g/mol
LogP7.25
Rot. Bonds17

About 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid

3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 130470206) has the molecular formula C44H45N3O6 and a molecular weight of 711.86 g/mol. Its IUPAC name is 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
PubChem CID130470206
Molecular FormulaC44H45N3O6
Molecular Weight711.86 g/mol
Exact Mass711.33
IUPAC Name3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H45N3O6/c1-52-34-25-23-33(24-26-34)44(31-14-4-2-5-15-31,32-16-6-3-7-17-32)46-28-13-12-22-40(42(50)45-29-27-41(48)49)47-43(51)53-30-39-37-20-10-8-18-35(37)36-19-9-11-21-38(36)39/h2-11,14-21,23-26,39-40,46H,12-13,22,27-30H2,1H3,(H,45,50)(H,47,51)(H,48,49)/t40-/m0/s1
InChIKeyKFGUSQDUPLTWIF-FAIXQHPJSA-N
XLogP7.25
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 57.25
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'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
(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-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
CID 46737310
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
CID 174211125
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 86718856
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate
CID 163342980
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid (CID 130470206) is 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid is COc1ccc(C(NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCCC(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is KFGUSQDUPLTWIF-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H45N3O6/c1-52-34-25-23-33(24-26-34)44(31-14-4-2-5-15-31,32-16-6-3-7-17-32)46-28-13-12-22-40(42(50)45-29-27-41(48)49)47-43(51)53-30-39-37-20-10-8-18-35(37)36-19-9-11-21-38(36)39/h2-11,14-21,23-26,39-40,46H,12-13,22,27-30H2,1H3,(H,45,50)(H,47,51)(H,48,49)/t40-/m0/s1.
What are the key properties of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid?
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 711.86 g/mol, XLogP of 7.25, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 130470206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).