tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate

C58H69N3O10S — CID 160820565

IUPACtert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
SMILESCCOc1ccc(COC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCC(=O)[C@@H](N)Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C58H69N3O10S/c1-8-68-46-31-29-41(30-32-46)38-69-54(66)49(39-72-58(43-23-15-10-16-24-43,44-25-17-11-18-26-44)45-27-19-12-20-28-45)60-53(65)42(37-52(64)70-56(2,3)4)36-51(63)48(61-55(67)71-57(5,6)7)33-34-50(62)47(59)35-40-21-13-9-14-22-40/h9-32,42,47-49H,8,33-39,59H2,1-7H3,(H,60,65)(H,61,67)/t42-,47-,48-,49-/m0/s1
InChIKeyFRSPBGBERBDDMF-WXURUTTHSA-N
MW1000.27 g/mol
LogP9.46
Rot. Bonds25

About tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate

tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate (PubChem CID 160820565) has the molecular formula C58H69N3O10S and a molecular weight of 1000.27 g/mol. Its IUPAC name is tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate.

Molecular Properties

Compound Nametert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
PubChem CID160820565
Molecular FormulaC58H69N3O10S
Molecular Weight1000.27 g/mol
Exact Mass999.47
IUPAC Nametert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
SMILESCCOc1ccc(COC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCC(=O)[C@@H](N)Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C58H69N3O10S/c1-8-68-46-31-29-41(30-32-46)38-69-54(66)49(39-72-58(43-23-15-10-16-24-43,44-25-17-11-18-26-44)45-27-19-12-20-28-45)60-53(65)42(37-52(64)70-56(2,3)4)36-51(63)48(61-55(67)71-57(5,6)7)33-34-50(62)47(59)35-40-21-13-9-14-22-40/h9-32,42,47-49H,8,33-39,59H2,1-7H3,(H,60,65)(H,61,67)/t42-,47-,48-,49-/m0/s1
InChIKeyFRSPBGBERBDDMF-WXURUTTHSA-N
XLogP9.46
TPSA189.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.27
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate with MolForge

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Related Compounds

tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 158700272
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
1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 157222119
(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate
CID 59625103
4-O-tert-butyl 1-O-methyl (2S)-2-[[(2R,5S)-5-amino-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-2-(tritylsulfanylmethyl)octanoyl]amino]butanedioate
CID 58468545
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate
CID 162237981
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
benzyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-tert-butylsulfanylpropanoate
CID 70144592
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
CID 160633967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?
The IUPAC name of tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate (CID 160820565) is tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate.
What is the SMILES notation for tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?
The canonical SMILES for tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate is CCOc1ccc(COC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCC(=O)[C@@H](N)Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?
The InChIKey is FRSPBGBERBDDMF-WXURUTTHSA-N. The full InChI is InChI=1S/C58H69N3O10S/c1-8-68-46-31-29-41(30-32-46)38-69-54(66)49(39-72-58(43-23-15-10-16-24-43,44-25-17-11-18-26-44)45-27-19-12-20-28-45)60-53(65)42(37-52(64)70-56(2,3)4)36-51(63)48(61-55(67)71-57(5,6)7)33-34-50(62)47(59)35-40-21-13-9-14-22-40/h9-32,42,47-49H,8,33-39,59H2,1-7H3,(H,60,65)(H,61,67)/t42-,47-,48-,49-/m0/s1.
What are the key properties of tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?
tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate has a molecular weight of 1000.27 g/mol, XLogP of 9.46, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate is sourced from PubChem (CID 160820565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).