4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide

C63H77N7O8S — CID 101248819

IUPAC4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C63H77N7O8S/c1-42(2)36-51(62(77)68-52(39-45-24-12-5-13-25-45)61(76)65-35-19-7-18-34-64-56(72)29-17-16-28-55-57-53(41-79-55)69-63(78)70-57)67-60(75)49(37-43-20-8-3-9-21-43)40-54(71)50(38-44-22-10-4-11-23-44)66-59(74)48-32-30-47(31-33-48)58(73)46-26-14-6-15-27-46/h3-6,8-15,20-27,30-33,42,49-55,57,71H,7,16-19,28-29,34-41H2,1-2H3,(H,64,72)(H,65,76)(H,66,74)(H,67,75)(H,68,77)(H2,69,70,78)/t49-,50+,51+,52+,53?,54-,55?,57?/m1/s1
InChIKeyZMFNTPVSIPZVIG-QUVNIGNBSA-N
MW1092.42 g/mol
LogP7.26
Rot. Bonds31

About 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide

4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide (PubChem CID 101248819) has the molecular formula C63H77N7O8S and a molecular weight of 1092.42 g/mol. Its IUPAC name is 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide
PubChem CID101248819
Molecular FormulaC63H77N7O8S
Molecular Weight1092.42 g/mol
Exact Mass1091.56
IUPAC Name4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C63H77N7O8S/c1-42(2)36-51(62(77)68-52(39-45-24-12-5-13-25-45)61(76)65-35-19-7-18-34-64-56(72)29-17-16-28-55-57-53(41-79-55)69-63(78)70-57)67-60(75)49(37-43-20-8-3-9-21-43)40-54(71)50(38-44-22-10-4-11-23-44)66-59(74)48-32-30-47(31-33-48)58(73)46-26-14-6-15-27-46/h3-6,8-15,20-27,30-33,42,49-55,57,71H,7,16-19,28-29,34-41H2,1-2H3,(H,64,72)(H,65,76)(H,66,74)(H,67,75)(H,68,77)(H2,69,70,78)/t49-,50+,51+,52+,53?,54-,55?,57?/m1/s1
InChIKeyZMFNTPVSIPZVIG-QUVNIGNBSA-N
XLogP7.26
TPSA223.93 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.42
LogP ≤ 57.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[4-methyl-1-oxo-1-[[1-oxo-1-[5-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 10285149
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[6-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037503
tert-butyl N-[(2S,3R,5S)-6-[[(2S)-1-[[(2S)-1-[5-[6-[6-[6-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 135587675
(2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
CID 59955196
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11679603
(2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
CID 59955188
(2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
CID 59955191
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-benzoylbenzamide
CID 124786997
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 11698630
(Z)-2-hydroxy-3-[[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]but-1-ene-1-diazonium
CID 11340731
N-[(2S)-1-[[(2S,3S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11672422
(3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 25108691

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide?
The IUPAC name of 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide (CID 101248819) is 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide.
What is the SMILES notation for 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide?
The canonical SMILES for 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide?
The InChIKey is ZMFNTPVSIPZVIG-QUVNIGNBSA-N. The full InChI is InChI=1S/C63H77N7O8S/c1-42(2)36-51(62(77)68-52(39-45-24-12-5-13-25-45)61(76)65-35-19-7-18-34-64-56(72)29-17-16-28-55-57-53(41-79-55)69-63(78)70-57)67-60(75)49(37-43-20-8-3-9-21-43)40-54(71)50(38-44-22-10-4-11-23-44)66-59(74)48-32-30-47(31-33-48)58(73)46-26-14-6-15-27-46/h3-6,8-15,20-27,30-33,42,49-55,57,71H,7,16-19,28-29,34-41H2,1-2H3,(H,64,72)(H,65,76)(H,66,74)(H,67,75)(H,68,77)(H2,69,70,78)/t49-,50+,51+,52+,53?,54-,55?,57?/m1/s1.
What are the key properties of 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide?
4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide has a molecular weight of 1092.42 g/mol, XLogP of 7.26, 31 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide is sourced from PubChem (CID 101248819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).