methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate

C40H44N4O7 — CID 170114085

IUPACmethyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate
SMILESCNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(O)C(=O)OC)cc1
InChIInChI=1S/C40H44N4O7/c1-41-23-11-10-18-34(37(46)42-28-21-19-27(20-22-28)36(45)39(48)50-2)43-38(47)35(24-26-12-4-3-5-13-26)44-40(49)51-25-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)33/h3-9,12-17,19-22,33-36,41,45H,10-11,18,23-25H2,1-2H3,(H,42,46)(H,43,47)(H,44,49)/t34-,35-,36?/m0/s1
InChIKeyVGLBQHFZYWTYSM-VNIGXCIGSA-N
MW692.81 g/mol
LogP4.86
Rot. Bonds16

About methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate

methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate (PubChem CID 170114085) has the molecular formula C40H44N4O7 and a molecular weight of 692.81 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate
PubChem CID170114085
Molecular FormulaC40H44N4O7
Molecular Weight692.81 g/mol
Exact Mass692.32
IUPAC Namemethyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate
SMILESCNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(O)C(=O)OC)cc1
InChIInChI=1S/C40H44N4O7/c1-41-23-11-10-18-34(37(46)42-28-21-19-27(20-22-28)36(45)39(48)50-2)43-38(47)35(24-26-12-4-3-5-13-26)44-40(49)51-25-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)33/h3-9,12-17,19-22,33-36,41,45H,10-11,18,23-25H2,1-2H3,(H,42,46)(H,43,47)(H,44,49)/t34-,35-,36?/m0/s1
InChIKeyVGLBQHFZYWTYSM-VNIGXCIGSA-N
XLogP4.86
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.81
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate with MolForge

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Related Compounds

(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid
CID 91147726
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 90722719
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
9H-fluoren-9-ylmethyl N-[5-(methylamino)-1-oxo-1-[(2-oxo-1-phenylpropyl)amino]pentan-2-yl]carbamate
CID 58413675
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10653164
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate (CID 170114085) is methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate is CNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(O)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate?
The InChIKey is VGLBQHFZYWTYSM-VNIGXCIGSA-N. The full InChI is InChI=1S/C40H44N4O7/c1-41-23-11-10-18-34(37(46)42-28-21-19-27(20-22-28)36(45)39(48)50-2)43-38(47)35(24-26-12-4-3-5-13-26)44-40(49)51-25-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)33/h3-9,12-17,19-22,33-36,41,45H,10-11,18,23-25H2,1-2H3,(H,42,46)(H,43,47)(H,44,49)/t34-,35-,36?/m0/s1.
What are the key properties of methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate?
methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate has a molecular weight of 692.81 g/mol, XLogP of 4.86, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate is sourced from PubChem (CID 170114085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).