ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate

C41H47N3O6S2 — CID 99658210

IUPACethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H47N3O6S2/c1-5-49-36(45)26-42-37(46)34(28-51-27-30-18-10-6-11-19-30)43-38(47)35(44-39(48)50-40(2,3)4)29-52-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35H,5,26-29H2,1-4H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35+/m1/s1
InChIKeyQHTOICWLODXIRI-GPOMZPHUSA-N
MW741.98 g/mol
LogP6.70
Rot. Bonds17

About ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate

ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate (PubChem CID 99658210) has the molecular formula C41H47N3O6S2 and a molecular weight of 741.98 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
PubChem CID99658210
Molecular FormulaC41H47N3O6S2
Molecular Weight741.98 g/mol
Exact Mass741.29
IUPAC Nameethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H47N3O6S2/c1-5-49-36(45)26-42-37(46)34(28-51-27-30-18-10-6-11-19-30)43-38(47)35(44-39(48)50-40(2,3)4)29-52-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35H,5,26-29H2,1-4H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35+/m1/s1
InChIKeyQHTOICWLODXIRI-GPOMZPHUSA-N
XLogP6.70
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.98
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[(2S)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99653206
(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
CID 18652271
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 170393541
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate
CID 10365040
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
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
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821783
2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 99654103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate (CID 99658210) is ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
The InChIKey is QHTOICWLODXIRI-GPOMZPHUSA-N. The full InChI is InChI=1S/C41H47N3O6S2/c1-5-49-36(45)26-42-37(46)34(28-51-27-30-18-10-6-11-19-30)43-38(47)35(44-39(48)50-40(2,3)4)29-52-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35H,5,26-29H2,1-4H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35+/m1/s1.
What are the key properties of ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate?
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate has a molecular weight of 741.98 g/mol, XLogP of 6.70, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 99658210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).