benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C59H64N6O8S — CID 10748546

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2ccc(S(=O)(=O)N(C)C)cc21)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H64N6O8S/c1-42(2)38-51(62-58(70)73-41-44-22-12-6-13-23-44)57(69)61-52(39-43-20-10-5-11-21-43)56(68)60-49(32-35-55(67)65-37-36-45-30-33-50(40-53(45)65)74(71,72)64(3)4)31-34-54(66)63-59(46-24-14-7-15-25-46,47-26-16-8-17-27-47)48-28-18-9-19-29-48/h5-30,32-33,35,40,42,49,51-52H,31,34,36-39,41H2,1-4H3,(H,60,68)(H,61,69)(H,62,70)(H,63,66)/b35-32+/t49-,51-,52-/m0/s1
InChIKeyPBBZUWLJNHHSDQ-RQWWQZOASA-N
MW1017.26 g/mol
LogP7.82
Rot. Bonds22

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10748546) has the molecular formula C59H64N6O8S and a molecular weight of 1017.26 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10748546
Molecular FormulaC59H64N6O8S
Molecular Weight1017.26 g/mol
Exact Mass1016.45
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2ccc(S(=O)(=O)N(C)C)cc21)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H64N6O8S/c1-42(2)38-51(62-58(70)73-41-44-22-12-6-13-23-44)57(69)61-52(39-43-20-10-5-11-21-43)56(68)60-49(32-35-55(67)65-37-36-45-30-33-50(40-53(45)65)74(71,72)64(3)4)31-34-54(66)63-59(46-24-14-7-15-25-46,47-26-16-8-17-27-47)48-28-18-9-19-29-48/h5-30,32-33,35,40,42,49,51-52H,31,34,36-39,41H2,1-4H3,(H,60,68)(H,61,69)(H,62,70)(H,63,66)/b35-32+/t49-,51-,52-/m0/s1
InChIKeyPBBZUWLJNHHSDQ-RQWWQZOASA-N
XLogP7.82
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.26
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10819586
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10796035
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(E,4S)-1-(5-nitro-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10533898
2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10700859
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10581057
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10700778
ethyl (E,4S)-4-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10653026
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,5-dihydropyrrol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 6478174
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10653038
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478255

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10748546) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2ccc(S(=O)(=O)N(C)C)cc21)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PBBZUWLJNHHSDQ-RQWWQZOASA-N. The full InChI is InChI=1S/C59H64N6O8S/c1-42(2)38-51(62-58(70)73-41-44-22-12-6-13-23-44)57(69)61-52(39-43-20-10-5-11-21-43)56(68)60-49(32-35-55(67)65-37-36-45-30-33-50(40-53(45)65)74(71,72)64(3)4)31-34-54(66)63-59(46-24-14-7-15-25-46,47-26-16-8-17-27-47)48-28-18-9-19-29-48/h5-30,32-33,35,40,42,49,51-52H,31,34,36-39,41H2,1-4H3,(H,60,68)(H,61,69)(H,62,70)(H,63,66)/b35-32+/t49-,51-,52-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 1017.26 g/mol, XLogP of 7.82, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).