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

C60H88N8O9S — CID 10285149

IUPACtert-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
SMILESCC(C)CC(NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C60H88N8O9S/c1-41(2)35-47(64-55(72)45(36-42-23-11-6-12-24-42)39-50(69)46(37-43-25-13-7-14-26-43)67-59(76)77-60(3,4)5)57(74)65-48(38-44-27-15-8-16-28-44)56(73)63-34-22-10-21-33-62-52(70)30-17-9-20-32-61-53(71)31-19-18-29-51-54-49(40-78-51)66-58(75)68-54/h6-8,11-16,23-28,41,45-51,54,69H,9-10,17-22,29-40H2,1-5H3,(H,61,71)(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H,67,76)(H2,66,68,75)/t45-,46+,47?,48?,49?,50-,51?,54?/m1/s1
InChIKeyYOKBVWOSIPLOCN-LKTQNRCVSA-N
MW1097.48 g/mol
LogP6.80
Rot. Bonds34

About 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

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 (PubChem CID 10285149) has the molecular formula C60H88N8O9S and a molecular weight of 1097.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10285149
Molecular FormulaC60H88N8O9S
Molecular Weight1097.48 g/mol
Exact Mass1096.64
IUPAC Nametert-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
SMILESCC(C)CC(NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C60H88N8O9S/c1-41(2)35-47(64-55(72)45(36-42-23-11-6-12-24-42)39-50(69)46(37-43-25-13-7-14-26-43)67-59(76)77-60(3,4)5)57(74)65-48(38-44-27-15-8-16-28-44)56(73)63-34-22-10-21-33-62-52(70)30-17-9-20-32-61-53(71)31-19-18-29-51-54-49(40-78-51)66-58(75)68-54/h6-8,11-16,23-28,41,45-51,54,69H,9-10,17-22,29-40H2,1-5H3,(H,61,71)(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H,67,76)(H2,66,68,75)/t45-,46+,47?,48?,49?,50-,51?,54?/m1/s1
InChIKeyYOKBVWOSIPLOCN-LKTQNRCVSA-N
XLogP6.80
TPSA245.19 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.48
LogP ≤ 56.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[(2S)-1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 54238794
(2R)-6-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 124931395
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479287
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-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 102037504
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
tert-butyl N-[(2S,3R)-6-[[1-[(1-amino-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 134692744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 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?
The InChIKey is YOKBVWOSIPLOCN-LKTQNRCVSA-N. The full InChI is InChI=1S/C60H88N8O9S/c1-41(2)35-47(64-55(72)45(36-42-23-11-6-12-24-42)39-50(69)46(37-43-25-13-7-14-26-43)67-59(76)77-60(3,4)5)57(74)65-48(38-44-27-15-8-16-28-44)56(73)63-34-22-10-21-33-62-52(70)30-17-9-20-32-61-53(71)31-19-18-29-51-54-49(40-78-51)66-58(75)68-54/h6-8,11-16,23-28,41,45-51,54,69H,9-10,17-22,29-40H2,1-5H3,(H,61,71)(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H,67,76)(H2,66,68,75)/t45-,46+,47?,48?,49?,50-,51?,54?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1097.48 g/mol, XLogP of 6.80, 34 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10285149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).