tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate

C52H53N3O6S2 — CID 99653206

IUPACtert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C52H53N3O6S2/c1-51(2,3)61-46(56)34-53-48(57)44(36-62-47(39-24-12-5-13-25-39)40-26-14-6-15-27-40)54-49(58)45(55-50(59)60-35-38-22-10-4-11-23-38)37-63-52(41-28-16-7-17-29-41,42-30-18-8-19-31-42)43-32-20-9-21-33-43/h4-33,44-45,47H,34-37H2,1-3H3,(H,53,57)(H,54,58)(H,55,59)/t44-,45+/m1/s1
InChIKeyCAEKOLNKYNIEFG-UVTBUIGASA-N
MW880.14 g/mol
LogP9.47
Rot. Bonds19

About tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate

tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate (PubChem CID 99653206) has the molecular formula C52H53N3O6S2 and a molecular weight of 880.14 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
PubChem CID99653206
Molecular FormulaC52H53N3O6S2
Molecular Weight880.14 g/mol
Exact Mass879.34
IUPAC Nametert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C52H53N3O6S2/c1-51(2,3)61-46(56)34-53-48(57)44(36-62-47(39-24-12-5-13-25-39)40-26-14-6-15-27-40)54-49(58)45(55-50(59)60-35-38-22-10-4-11-23-38)37-63-52(41-28-16-7-17-29-41,42-30-18-8-19-31-42)43-32-20-9-21-33-43/h4-33,44-45,47H,34-37H2,1-3H3,(H,53,57)(H,54,58)(H,55,59)/t44-,45+/m1/s1
InChIKeyCAEKOLNKYNIEFG-UVTBUIGASA-N
XLogP9.47
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.14
LogP ≤ 59.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99654088
2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 99654103
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
CID 10505624
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
CID 18652271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate (CID 99653206) is tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The InChIKey is CAEKOLNKYNIEFG-UVTBUIGASA-N. The full InChI is InChI=1S/C52H53N3O6S2/c1-51(2,3)61-46(56)34-53-48(57)44(36-62-47(39-24-12-5-13-25-39)40-26-14-6-15-27-40)54-49(58)45(55-50(59)60-35-38-22-10-4-11-23-38)37-63-52(41-28-16-7-17-29-41,42-30-18-8-19-31-42)43-32-20-9-21-33-43/h4-33,44-45,47H,34-37H2,1-3H3,(H,53,57)(H,54,58)(H,55,59)/t44-,45+/m1/s1.
What are the key properties of tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate has a molecular weight of 880.14 g/mol, XLogP of 9.47, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 99653206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).