N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane

C28H44N4O5S — CID 178170142

IUPACN-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
SMILESCCC.Cc1cc(NC(=O)C(C)NC(=O)CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)c(C)cc1CS
InChIInChI=1S/C25H36N4O5S.C3H8/c1-17-14-21(18(2)13-20(17)16-35)28-25(34)19(3)27-23(32)15-26-22(31)9-6-5-7-11-29(4)24(33)10-8-12-30;1-3-2/h8,10,12-14,19,35H,5-7,9,11,15-16H2,1-4H3,(H,26,31)(H,27,32)(H,28,34);3H2,1-2H3/b10-8-;
InChIKeyCKKUTXGTKBKXMJ-DQMXGCRQSA-N
MW548.75 g/mol
LogP3.48
Rot. Bonds14

About N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane

N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane (PubChem CID 178170142) has the molecular formula C28H44N4O5S and a molecular weight of 548.75 g/mol. Its IUPAC name is N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane.

Molecular Properties

Compound NameN-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
PubChem CID178170142
Molecular FormulaC28H44N4O5S
Molecular Weight548.75 g/mol
Exact Mass548.30
IUPAC NameN-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
SMILESCCC.Cc1cc(NC(=O)C(C)NC(=O)CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)c(C)cc1CS
InChIInChI=1S/C25H36N4O5S.C3H8/c1-17-14-21(18(2)13-20(17)16-35)28-25(34)19(3)27-23(32)15-26-22(31)9-6-5-7-11-29(4)24(33)10-8-12-30;1-3-2/h8,10,12-14,19,35H,5-7,9,11,15-16H2,1-4H3,(H,26,31)(H,27,32)(H,28,34);3H2,1-2H3/b10-8-;
InChIKeyCKKUTXGTKBKXMJ-DQMXGCRQSA-N
XLogP3.48
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.75
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane?
The IUPAC name of N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane (CID 178170142) is N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane.
What is the SMILES notation for N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane?
The canonical SMILES for N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane is CCC.Cc1cc(NC(=O)C(C)NC(=O)CNC(=O)CCCCCN(C)C(=O)/C=C\C=O)c(C)cc1CS.
What is the InChIKey of N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane?
The InChIKey is CKKUTXGTKBKXMJ-DQMXGCRQSA-N. The full InChI is InChI=1S/C25H36N4O5S.C3H8/c1-17-14-21(18(2)13-20(17)16-35)28-25(34)19(3)27-23(32)15-26-22(31)9-6-5-7-11-29(4)24(33)10-8-12-30;1-3-2/h8,10,12-14,19,35H,5-7,9,11,15-16H2,1-4H3,(H,26,31)(H,27,32)(H,28,34);3H2,1-2H3/b10-8-;.
What are the key properties of N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane?
N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane has a molecular weight of 548.75 g/mol, XLogP of 3.48, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane is sourced from PubChem (CID 178170142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).