1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide

C42H57N9O6S3 — CID 59129591

IUPAC1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide
SMILESCSCC[C@H](NC(=O)C1CC(C(=O)N[C@@H](CCSC)C(=O)NCc2ccncc2)CC(C(=O)N[C@@H](CCSC)C(=O)NCc2ccncc2)C1)C(=O)NCc1ccncc1
InChIInChI=1S/C42H57N9O6S3/c1-58-19-10-34(40(55)46-25-28-4-13-43-14-5-28)49-37(52)31-22-32(38(53)50-35(11-20-59-2)41(56)47-26-29-6-15-44-16-7-29)24-33(23-31)39(54)51-36(12-21-60-3)42(57)48-27-30-8-17-45-18-9-30/h4-9,13-18,31-36H,10-12,19-27H2,1-3H3,(H,46,55)(H,47,56)(H,48,57)(H,49,52)(H,50,53)(H,51,54)/t31?,32?,33?,34-,35-,36-/m0/s1
InChIKeyZTDLZNCZOXJLQN-ISIKTUABSA-N
MW880.18 g/mol
LogP2.87
Rot. Bonds24

About 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide (PubChem CID 59129591) has the molecular formula C42H57N9O6S3 and a molecular weight of 880.18 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide
PubChem CID59129591
Molecular FormulaC42H57N9O6S3
Molecular Weight880.18 g/mol
Exact Mass879.36
IUPAC Name1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide
SMILESCSCC[C@H](NC(=O)C1CC(C(=O)N[C@@H](CCSC)C(=O)NCc2ccncc2)CC(C(=O)N[C@@H](CCSC)C(=O)NCc2ccncc2)C1)C(=O)NCc1ccncc1
InChIInChI=1S/C42H57N9O6S3/c1-58-19-10-34(40(55)46-25-28-4-13-43-14-5-28)49-37(52)31-22-32(38(53)50-35(11-20-59-2)41(56)47-26-29-6-15-44-16-7-29)24-33(23-31)39(54)51-36(12-21-60-3)42(57)48-27-30-8-17-45-18-9-30/h4-9,13-18,31-36H,10-12,19-27H2,1-3H3,(H,46,55)(H,47,56)(H,48,57)(H,49,52)(H,50,53)(H,51,54)/t31?,32?,33?,34-,35-,36-/m0/s1
InChIKeyZTDLZNCZOXJLQN-ISIKTUABSA-N
XLogP2.87
TPSA213.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.18
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 71710463
(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 97263015
11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
CID 25030615
2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 71710444
N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7355074
11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
CID 71069938
(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide
CID 94334485
5-oxo-N-[(2R)-1-oxo-3-phenyl-1-(pyridin-4-ylmethylamino)propan-2-yl]-1-phenylpyrrolidine-3-carboxamide
CID 42654320
(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 2400618
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 70928007
2-methyl-N-[(2R)-1-[(4-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 2540868

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide (CID 59129591) is 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide is CSCC[C@H](NC(=O)C1CC(C(=O)N[C@@H](CCSC)C(=O)NCc2ccncc2)CC(C(=O)N[C@@H](CCSC)C(=O)NCc2ccncc2)C1)C(=O)NCc1ccncc1.
What is the InChIKey of 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide?
The InChIKey is ZTDLZNCZOXJLQN-ISIKTUABSA-N. The full InChI is InChI=1S/C42H57N9O6S3/c1-58-19-10-34(40(55)46-25-28-4-13-43-14-5-28)49-37(52)31-22-32(38(53)50-35(11-20-59-2)41(56)47-26-29-6-15-44-16-7-29)24-33(23-31)39(54)51-36(12-21-60-3)42(57)48-27-30-8-17-45-18-9-30/h4-9,13-18,31-36H,10-12,19-27H2,1-3H3,(H,46,55)(H,47,56)(H,48,57)(H,49,52)(H,50,53)(H,51,54)/t31?,32?,33?,34-,35-,36-/m0/s1.
What are the key properties of 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide has a molecular weight of 880.18 g/mol, XLogP of 2.87, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide is sourced from PubChem (CID 59129591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).