prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C56H64N4O10S — CID 159262528

IUPACprop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Nc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C56H64N4O10S/c1-8-35-67-50(63)47(60-53(66)70-55(5,6)7)36-39-29-31-45(32-30-39)68-51(64)57-34-33-46(59-52(65)69-54(2,3)4)48(61)37-40(49(62)58-44-27-19-12-20-28-44)38-71-56(41-21-13-9-14-22-41,42-23-15-10-16-24-42)43-25-17-11-18-26-43/h8-32,40,46-47H,1,33-38H2,2-7H3,(H,57,64)(H,58,62)(H,59,65)(H,60,66)/t40-,46-,47-/m0/s1
InChIKeyKWRQCHGSSJEERK-KBCYLGFESA-N
MW985.21 g/mol
LogP10.16
Rot. Bonds22

About prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 159262528) has the molecular formula C56H64N4O10S and a molecular weight of 985.21 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID159262528
Molecular FormulaC56H64N4O10S
Molecular Weight985.21 g/mol
Exact Mass984.43
IUPAC Nameprop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Nc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C56H64N4O10S/c1-8-35-67-50(63)47(60-53(66)70-55(5,6)7)36-39-29-31-45(32-30-39)68-51(64)57-34-33-46(59-52(65)69-54(2,3)4)48(61)37-40(49(62)58-44-27-19-12-20-28-44)38-71-56(41-21-13-9-14-22-41,42-23-15-10-16-24-42)43-25-17-11-18-26-43/h8-32,40,46-47H,1,33-38H2,2-7H3,(H,57,64)(H,58,62)(H,59,65)(H,60,66)/t40-,46-,47-/m0/s1
InChIKeyKWRQCHGSSJEERK-KBCYLGFESA-N
XLogP10.16
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.21
LogP ≤ 510.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 126546538
3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 123961419
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
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
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
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
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59922048

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 159262528) is prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCOC(=O)[C@H](Cc1ccc(OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Nc2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KWRQCHGSSJEERK-KBCYLGFESA-N. The full InChI is InChI=1S/C56H64N4O10S/c1-8-35-67-50(63)47(60-53(66)70-55(5,6)7)36-39-29-31-45(32-30-39)68-51(64)57-34-33-46(59-52(65)69-54(2,3)4)48(61)37-40(49(62)58-44-27-19-12-20-28-44)38-71-56(41-21-13-9-14-22-41,42-23-15-10-16-24-42)43-25-17-11-18-26-43/h8-32,40,46-47H,1,33-38H2,2-7H3,(H,57,64)(H,58,62)(H,59,65)(H,60,66)/t40-,46-,47-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 985.21 g/mol, XLogP of 10.16, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 159262528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).