benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate

C61H55N3O6S2 — CID 99654088

IUPACbenzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@H](CSC(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H55N3O6S2/c65-55(70-56(46-27-11-2-12-28-46)47-29-13-3-14-30-47)41-62-58(66)53(43-71-57(48-31-15-4-16-32-48)49-33-17-5-18-34-49)63-59(67)54(64-60(68)69-42-45-25-9-1-10-26-45)44-72-61(50-35-19-6-20-36-50,51-37-21-7-22-38-51)52-39-23-8-24-40-52/h1-40,53-54,56-57H,41-44H2,(H,62,66)(H,63,67)(H,64,68)/t53-,54-/m0/s1
InChIKeyJYHYQVXGDRSISB-PJYGOTMFSA-N
MW990.26 g/mol
LogP11.46
Rot. Bonds22

About benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate

benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate (PubChem CID 99654088) has the molecular formula C61H55N3O6S2 and a molecular weight of 990.26 g/mol. Its IUPAC name is benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
PubChem CID99654088
Molecular FormulaC61H55N3O6S2
Molecular Weight990.26 g/mol
Exact Mass989.35
IUPAC Namebenzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@H](CSC(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H55N3O6S2/c65-55(70-56(46-27-11-2-12-28-46)47-29-13-3-14-30-47)41-62-58(66)53(43-71-57(48-31-15-4-16-32-48)49-33-17-5-18-34-49)63-59(67)54(64-60(68)69-42-45-25-9-1-10-26-45)44-72-61(50-35-19-6-20-36-50,51-37-21-7-22-38-51)52-39-23-8-24-40-52/h1-40,53-54,56-57H,41-44H2,(H,62,66)(H,63,67)(H,64,68)/t53-,54-/m0/s1
InChIKeyJYHYQVXGDRSISB-PJYGOTMFSA-N
XLogP11.46
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.26
LogP ≤ 511.46
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

tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99653206
2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 99654103
(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 90470387
methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 70560818
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436
methyl 2-[[(2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetate
CID 15344425
benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 102057605

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The IUPAC name of benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate (CID 99654088) is benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The canonical SMILES for benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate is O=C(CNC(=O)[C@H](CSC(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The InChIKey is JYHYQVXGDRSISB-PJYGOTMFSA-N. The full InChI is InChI=1S/C61H55N3O6S2/c65-55(70-56(46-27-11-2-12-28-46)47-29-13-3-14-30-47)41-62-58(66)53(43-71-57(48-31-15-4-16-32-48)49-33-17-5-18-34-49)63-59(67)54(64-60(68)69-42-45-25-9-1-10-26-45)44-72-61(50-35-19-6-20-36-50,51-37-21-7-22-38-51)52-39-23-8-24-40-52/h1-40,53-54,56-57H,41-44H2,(H,62,66)(H,63,67)(H,64,68)/t53-,54-/m0/s1.
What are the key properties of benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate has a molecular weight of 990.26 g/mol, XLogP of 11.46, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 99654088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).