6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide

C23H36N6O3S — CID 123582866

IUPAC6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide
SMILESCC(C)C(C)c1cn(C(S)C(CCCNC(N)=O)C(C)C(=O)Nc2ccc(CO)cc2)nn1
InChIInChI=1S/C23H36N6O3S/c1-14(2)15(3)20-12-29(28-27-20)22(33)19(6-5-11-25-23(24)32)16(4)21(31)26-18-9-7-17(13-30)8-10-18/h7-10,12,14-16,19,22,30,33H,5-6,11,13H2,1-4H3,(H,26,31)(H3,24,25,32)
InChIKeyCBPGABBNUUFNMY-UHFFFAOYSA-N
MW476.65 g/mol
LogP3.30
Rot. Bonds12

About 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide

6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide (PubChem CID 123582866) has the molecular formula C23H36N6O3S and a molecular weight of 476.65 g/mol. Its IUPAC name is 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide.

Molecular Properties

Compound Name6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide
PubChem CID123582866
Molecular FormulaC23H36N6O3S
Molecular Weight476.65 g/mol
Exact Mass476.26
IUPAC Name6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide
SMILESCC(C)C(C)c1cn(C(S)C(CCCNC(N)=O)C(C)C(=O)Nc2ccc(CO)cc2)nn1
InChIInChI=1S/C23H36N6O3S/c1-14(2)15(3)20-12-29(28-27-20)22(33)19(6-5-11-25-23(24)32)16(4)21(31)26-18-9-7-17(13-30)8-10-18/h7-10,12,14-16,19,22,30,33H,5-6,11,13H2,1-4H3,(H,26,31)(H3,24,25,32)
InChIKeyCBPGABBNUUFNMY-UHFFFAOYSA-N
XLogP3.30
TPSA135.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide
CID 122577489
prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate
CID 146608798
(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 122577512
N-[(1S)-1-[1-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118167416
benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate
CID 158152091
(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide
CID 122577465
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 139397870
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 170009615

Frequently Asked Questions

What is the IUPAC name of 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide?
The IUPAC name of 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide (CID 123582866) is 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide.
What is the SMILES notation for 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide?
The canonical SMILES for 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide is CC(C)C(C)c1cn(C(S)C(CCCNC(N)=O)C(C)C(=O)Nc2ccc(CO)cc2)nn1.
What is the InChIKey of 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide?
The InChIKey is CBPGABBNUUFNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3S/c1-14(2)15(3)20-12-29(28-27-20)22(33)19(6-5-11-25-23(24)32)16(4)21(31)26-18-9-7-17(13-30)8-10-18/h7-10,12,14-16,19,22,30,33H,5-6,11,13H2,1-4H3,(H,26,31)(H3,24,25,32).
What are the key properties of 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide?
6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide has a molecular weight of 476.65 g/mol, XLogP of 3.30, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide is sourced from PubChem (CID 123582866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).