(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid

C42H49N3O6S2 — CID 18652271

IUPAC(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)N[C@@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C42H49N3O6S2/c1-40(2,3)51-39(50)44-34(28-53-42(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32)37(47)43-33(27-26-29-18-10-6-11-19-29)36(46)45-35(38(48)49)41(4,5)52/h6-25,33-35,52H,26-28H2,1-5H3,(H,43,47)(H,44,50)(H,45,46)(H,48,49)/t33?,34-,35+/m1/s1
InChIKeyUZTHFJRMWIHJMN-NZFROYLUSA-N
MW756.00 g/mol
LogP7.00
Rot. Bonds16

About (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid

(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid (PubChem CID 18652271) has the molecular formula C42H49N3O6S2 and a molecular weight of 756.00 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
PubChem CID18652271
Molecular FormulaC42H49N3O6S2
Molecular Weight756.00 g/mol
Exact Mass755.31
IUPAC Name(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)N[C@@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C42H49N3O6S2/c1-40(2,3)51-39(50)44-34(28-53-42(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32)37(47)43-33(27-26-29-18-10-6-11-19-29)36(46)45-35(38(48)49)41(4,5)52/h6-25,33-35,52H,26-28H2,1-5H3,(H,43,47)(H,44,50)(H,45,46)(H,48,49)/t33?,34-,35+/m1/s1
InChIKeyUZTHFJRMWIHJMN-NZFROYLUSA-N
XLogP7.00
TPSA133.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.00
LogP ≤ 57.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid with MolForge

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Related Compounds

dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175713867
tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 11614460
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid (CID 18652271) is (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid is CC(C)(C)OC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)N[C@@H](C(=O)O)C(C)(C)S.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid?
The InChIKey is UZTHFJRMWIHJMN-NZFROYLUSA-N. The full InChI is InChI=1S/C42H49N3O6S2/c1-40(2,3)51-39(50)44-34(28-53-42(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32)37(47)43-33(27-26-29-18-10-6-11-19-29)36(46)45-35(38(48)49)41(4,5)52/h6-25,33-35,52H,26-28H2,1-5H3,(H,43,47)(H,44,50)(H,45,46)(H,48,49)/t33?,34-,35+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid?
(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid has a molecular weight of 756.00 g/mol, XLogP of 7.00, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid is sourced from PubChem (CID 18652271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).