methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C31H39N3O6S — CID 69349579

About methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 69349579) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• PubChem CID: 69349579
• Molecular Formula: C31H39N3O6S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C(C)OC(C)(C)C
• InChI: InChI=1S/C31H39N3O6S/c1-17-14-18(2)25(19(3)15-17)34-30(37)32-23-16-24(21-10-12-22(38-8)13-11-21)41-27(23)28(35)33-26(29(36)39-9)20(4)40-31(5,6)7/h10-16,20,26H,1-9H3,(H,33,35)(H2,32,34,37)/t20?,26-/m0/s1
• InChIKey: IJYDVDLRWSEDLC-GHZUAHJPSA-N
• XLogP: 6.47
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The IUPAC name of methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 69349579) is methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

What is the SMILES notation for methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The canonical SMILES for methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C(C)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The InChIKey is IJYDVDLRWSEDLC-GHZUAHJPSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-17-14-18(2)25(19(3)15-17)34-30(37)32-23-16-24(21-10-12-22(38-8)13-11-21)41-27(23)28(35)33-26(29(36)39-9)20(4)40-31(5,6)7/h10-16,20,26H,1-9H3,(H,33,35)(H2,32,34,37)/t20?,26-/m0/s1.

What are the key properties of methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 581.74 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 69349579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).