methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate

C28H31Cl2N3O6S — CID 91438921

About methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate

methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 91438921) has the molecular formula C28H31Cl2N3O6S and a molecular weight of 608.54 g/mol. Its IUPAC name is methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 91438921
• Molecular Formula: C28H31Cl2N3O6S
• Molecular Weight: 608.54 g/mol
• Exact Mass: 607.13
• IUPAC Name: methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate
• SMILES: COC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)C1CCN(C(=O)C=Cc2ccc(SC)c(Cl)c2Cl)CC1
• InChI: InChI=1S/C28H31Cl2N3O6S/c1-38-27(36)21(16-31-28(37)39-17-18-6-4-3-5-7-18)32-26(35)20-12-14-33(15-13-20)23(34)11-9-19-8-10-22(40-2)25(30)24(19)29/h3-11,20-21H,12-17H2,1-2H3,(H,31,37)(H,32,35)
• InChIKey: CSHSBKUSWFREQX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate (CID 91438921) is methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)C1CCN(C(=O)C=Cc2ccc(SC)c(Cl)c2Cl)CC1.

What is the InChIKey of methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is CSHSBKUSWFREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O6S/c1-38-27(36)21(16-31-28(37)39-17-18-6-4-3-5-7-18)32-26(35)20-12-14-33(15-13-20)23(34)11-9-19-8-10-22(40-2)25(30)24(19)29/h3-11,20-21H,12-17H2,1-2H3,(H,31,37)(H,32,35).

What are the key properties of methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate?

methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 608.54 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 91438921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).