2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide

C38H67N7O5S — CID 142442705

IUPAC2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide
SMILESCC(C)CC(NC(=O)CCCCCN)C(N)=O.CC(C)c1ccc2nc(CCC(=O)NC(C=O)CC3CCCCC3)sc2c1.CCC(N)=O.CN
InChIInChI=1S/C22H30N2O2S.C12H25N3O2.C3H7NO.CH5N/c1-15(2)17-8-9-19-20(13-17)27-22(24-19)11-10-21(26)23-18(14-25)12-16-6-4-3-5-7-16;1-9(2)8-10(12(14)17)15-11(16)6-4-3-5-7-13;1-2-3(4)5;1-2/h8-9,13-16,18H,3-7,10-12H2,1-2H3,(H,23,26);9-10H,3-8,13H2,1-2H3,(H2,14,17)(H,15,16);2H2,1H3,(H2,4,5);2H2,1H3
InChIKeyISUFRCBFRRKQRK-UHFFFAOYSA-N
MW734.06 g/mol
LogP4.98
Rot. Bonds18

About 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide

2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide (PubChem CID 142442705) has the molecular formula C38H67N7O5S and a molecular weight of 734.06 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide.

Molecular Properties

Compound Name2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide
PubChem CID142442705
Molecular FormulaC38H67N7O5S
Molecular Weight734.06 g/mol
Exact Mass733.49
IUPAC Name2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide
SMILESCC(C)CC(NC(=O)CCCCCN)C(N)=O.CC(C)c1ccc2nc(CCC(=O)NC(C=O)CC3CCCCC3)sc2c1.CCC(N)=O.CN
InChIInChI=1S/C22H30N2O2S.C12H25N3O2.C3H7NO.CH5N/c1-15(2)17-8-9-19-20(13-17)27-22(24-19)11-10-21(26)23-18(14-25)12-16-6-4-3-5-7-16;1-9(2)8-10(12(14)17)15-11(16)6-4-3-5-7-13;1-2-3(4)5;1-2/h8-9,13-16,18H,3-7,10-12H2,1-2H3,(H,23,26);9-10H,3-8,13H2,1-2H3,(H2,14,17)(H,15,16);2H2,1H3,(H2,4,5);2H2,1H3
InChIKeyISUFRCBFRRKQRK-UHFFFAOYSA-N
XLogP4.98
TPSA226.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.06
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-benzhydrylhexanamide;N-(1-cyclopentylethyl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide;formamide;propanamide
CID 142442577
2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide
CID 142442833
N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142454789
N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide
CID 142442628
N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide
CID 174993286
N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142454508
2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide
CID 167016906
(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide
CID 89070507
(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide
CID 158261618
N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 167016925
N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide
CID 171991119
(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142455045

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide?
The IUPAC name of 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide (CID 142442705) is 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide.
What is the SMILES notation for 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide?
The canonical SMILES for 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide is CC(C)CC(NC(=O)CCCCCN)C(N)=O.CC(C)c1ccc2nc(CCC(=O)NC(C=O)CC3CCCCC3)sc2c1.CCC(N)=O.CN.
What is the InChIKey of 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide?
The InChIKey is ISUFRCBFRRKQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S.C12H25N3O2.C3H7NO.CH5N/c1-15(2)17-8-9-19-20(13-17)27-22(24-19)11-10-21(26)23-18(14-25)12-16-6-4-3-5-7-16;1-9(2)8-10(12(14)17)15-11(16)6-4-3-5-7-13;1-2-3(4)5;1-2/h8-9,13-16,18H,3-7,10-12H2,1-2H3,(H,23,26);9-10H,3-8,13H2,1-2H3,(H2,14,17)(H,15,16);2H2,1H3,(H2,4,5);2H2,1H3.
What are the key properties of 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide?
2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide has a molecular weight of 734.06 g/mol, XLogP of 4.98, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide is sourced from PubChem (CID 142442705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).