tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C42H64N6O7S — CID 171714387

IUPACtert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C42H64N6O7S/c1-40(2,3)30-21-19-29(20-22-30)35(50)48-37(56)46-32-25-23-31(24-26-32)45-34(49)18-13-11-10-12-15-27-43-36(51)33(47-39(53)55-42(7,8)9)17-14-16-28-44-38(52)54-41(4,5)6/h19-26,33H,10-18,27-28H2,1-9H3,(H,43,51)(H,44,52)(H,45,49)(H,47,53)(H2,46,48,50,56)/t33-/m0/s1
InChIKeyUASQCMIAGVFPSF-XIFFEERXSA-N
MW797.08 g/mol
LogP8.09
Rot. Bonds18

About tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 171714387) has the molecular formula C42H64N6O7S and a molecular weight of 797.08 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID171714387
Molecular FormulaC42H64N6O7S
Molecular Weight797.08 g/mol
Exact Mass796.46
IUPAC Nametert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C42H64N6O7S/c1-40(2,3)30-21-19-29(20-22-30)35(50)48-37(56)46-32-25-23-31(24-26-32)45-34(49)18-13-11-10-12-15-27-43-36(51)33(47-39(53)55-42(7,8)9)17-14-16-28-44-38(52)54-41(4,5)6/h19-26,33H,10-18,27-28H2,1-9H3,(H,43,51)(H,44,52)(H,45,49)(H,47,53)(H2,46,48,50,56)/t33-/m0/s1
InChIKeyUASQCMIAGVFPSF-XIFFEERXSA-N
XLogP8.09
TPSA175.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.08
LogP ≤ 58.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride
CID 87174928
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 59697987
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 171714387) is tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is UASQCMIAGVFPSF-XIFFEERXSA-N. The full InChI is InChI=1S/C42H64N6O7S/c1-40(2,3)30-21-19-29(20-22-30)35(50)48-37(56)46-32-25-23-31(24-26-32)45-34(49)18-13-11-10-12-15-27-43-36(51)33(47-39(53)55-42(7,8)9)17-14-16-28-44-38(52)54-41(4,5)6/h19-26,33H,10-18,27-28H2,1-9H3,(H,43,51)(H,44,52)(H,45,49)(H,47,53)(H2,46,48,50,56)/t33-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 797.08 g/mol, XLogP of 8.09, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 171714387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).