methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate

C31H31N3O4S — CID 59038445

About methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate

methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 59038445) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
• PubChem CID: 59038445
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
• SMILES: COC(=O)/C(=C/c1sc(C)nc1C)NC(=O)c1c(C)cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1C
• InChI: InChI=1S/C31H31N3O4S/c1-17-14-23(29(35)33-19(3)24-13-9-11-22-10-7-8-12-25(22)24)15-18(2)28(17)30(36)34-26(31(37)38-6)16-27-20(4)32-21(5)39-27/h7-16,19H,1-6H3,(H,33,35)(H,34,36)/b26-16-/t19-/m1/s1
• InChIKey: ITMYQDJPCQVDCV-NLULDLIBSA-N
• XLogP: 5.96
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?

The IUPAC name of methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate (CID 59038445) is methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate.

What is the SMILES notation for methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?

The canonical SMILES for methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate is COC(=O)/C(=C/c1sc(C)nc1C)NC(=O)c1c(C)cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1C.

What is the InChIKey of methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?

The InChIKey is ITMYQDJPCQVDCV-NLULDLIBSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-17-14-23(29(35)33-19(3)24-13-9-11-22-10-7-8-12-25(22)24)15-18(2)28(17)30(36)34-26(31(37)38-6)16-27-20(4)32-21(5)39-27/h7-16,19H,1-6H3,(H,33,35)(H,34,36)/b26-16-/t19-/m1/s1.

What are the key properties of methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?

methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 541.67 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 59038445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).