methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C39H41N7O6S2 — CID 123555420

IUPACmethyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cnccc1CCC(CO)N(Cc1cncnc1C)S(O)(O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H41N7O6S2/c1-26-30(20-41-24-42-26)22-46(54(50,51)32-15-16-33-35(19-32)53-25-43-33)31(23-47)14-13-27-17-18-40-21-34(27)44-38(48)37(45-39(49)52-2)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-12,15-21,24-25,31,36-37,47,50-51H,13-14,22-23H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyRXENSWSFHKRZFD-UHFFFAOYSA-N
MW767.93 g/mol
LogP6.81
Rot. Bonds15

About methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 123555420) has the molecular formula C39H41N7O6S2 and a molecular weight of 767.93 g/mol. Its IUPAC name is methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID123555420
Molecular FormulaC39H41N7O6S2
Molecular Weight767.93 g/mol
Exact Mass767.26
IUPAC Namemethyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cnccc1CCC(CO)N(Cc1cncnc1C)S(O)(O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H41N7O6S2/c1-26-30(20-41-24-42-26)22-46(54(50,51)32-15-16-33-35(19-32)53-25-43-33)31(23-47)14-13-27-17-18-40-21-34(27)44-38(48)37(45-39(49)52-2)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-12,15-21,24-25,31,36-37,47,50-51H,13-14,22-23H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyRXENSWSFHKRZFD-UHFFFAOYSA-N
XLogP6.81
TPSA182.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.93
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 56967395
methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
CID 158213189
methyl N-[1-[[5-[1,3-benzothiazol-6-ylsulfonyl(1H-pyrazol-4-ylmethyl)amino]-2,2-difluoro-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123613513
methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-(cyclopropylmethyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-(1,2-oxazol-4-ylmethyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-(1H-pyrazol-4-ylmethyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
CID 160516882
methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 123645782
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573770
methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 118163275
methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 157161595
methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523202
methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 56967523
methyl N-[1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]propan-2-yl]carbamate
CID 144589125
methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 25256873

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 123555420) is methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cnccc1CCC(CO)N(Cc1cncnc1C)S(O)(O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is RXENSWSFHKRZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O6S2/c1-26-30(20-41-24-42-26)22-46(54(50,51)32-15-16-33-35(19-32)53-25-43-33)31(23-47)14-13-27-17-18-40-21-34(27)44-38(48)37(45-39(49)52-2)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-12,15-21,24-25,31,36-37,47,50-51H,13-14,22-23H2,1-2H3,(H,44,48)(H,45,49).
What are the key properties of methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 767.93 g/mol, XLogP of 6.81, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 123555420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).