2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

C36H36N4O7S — CID 99654103

IUPAC2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H36N4O7S/c41-31(38-23-33(43)44)21-37-32(42)22-39-34(45)30(40-35(46)47-24-26-13-5-1-6-14-26)25-48-36(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30H,21-25H2,(H,37,42)(H,38,41)(H,39,45)(H,40,46)(H,43,44)/t30-/m1/s1
InChIKeyBBRQMKNGUIIRBT-SSEXGKCCSA-N
MW668.77 g/mol
LogP3.44
Rot. Bonds16

About 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 99654103) has the molecular formula C36H36N4O7S and a molecular weight of 668.77 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID99654103
Molecular FormulaC36H36N4O7S
Molecular Weight668.77 g/mol
Exact Mass668.23
IUPAC Name2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H36N4O7S/c41-31(38-23-33(43)44)21-37-32(42)22-39-34(45)30(40-35(46)47-24-26-13-5-1-6-14-26)25-48-36(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30H,21-25H2,(H,37,42)(H,38,41)(H,39,45)(H,40,46)(H,43,44)/t30-/m1/s1
InChIKeyBBRQMKNGUIIRBT-SSEXGKCCSA-N
XLogP3.44
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.77
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99654088
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99653206
2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 15719313
methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 70560818
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetic acid
CID 21117270
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 159828634

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 99654103) is 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is BBRQMKNGUIIRBT-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H36N4O7S/c41-31(38-23-33(43)44)21-37-32(42)22-39-34(45)30(40-35(46)47-24-26-13-5-1-6-14-26)25-48-36(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30H,21-25H2,(H,37,42)(H,38,41)(H,39,45)(H,40,46)(H,43,44)/t30-/m1/s1.
What are the key properties of 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 668.77 g/mol, XLogP of 3.44, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 99654103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).