(3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide

C32H40FIN3O8PS — CID 170366187

About (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide

(3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide (PubChem CID 170366187) has the molecular formula C32H40FIN3O8PS and a molecular weight of 803.63 g/mol. Its IUPAC name is (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide
• PubChem CID: 170366187
• Molecular Formula: C32H40FIN3O8PS
• Molecular Weight: 803.63 g/mol
• Exact Mass: 803.13
• IUPAC Name: (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide
• SMILES: COc1cc(P)c(OC2CCC(C)(C=O)CC2)cc1C(=O)N[C@H]1CCN(C(C)=O)C[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(C)(F)I)c1
• InChI: InChI=1S/C32H40FIN3O8PS/c1-19(39)37-13-10-25(24(17-37)30(41)35-20-6-5-7-22(14-20)47(42,43)32(3,33)34)36-29(40)23-15-27(28(46)16-26(23)44-4)45-21-8-11-31(2,18-38)12-9-21/h5-7,14-16,18,21,24-25H,8-13,17,46H2,1-4H3,(H,35,41)(H,36,40)/t21?,24-,25+,31?,32?/m1/s1
• InChIKey: RYXLDAACCOKYFU-ZPHLWYDHSA-N
• XLogP: 4.18
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide (CID 170366187) is (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide is COc1cc(P)c(OC2CCC(C)(C=O)CC2)cc1C(=O)N[C@H]1CCN(C(C)=O)C[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(C)(F)I)c1.

What is the InChIKey of (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide?

The InChIKey is RYXLDAACCOKYFU-ZPHLWYDHSA-N. The full InChI is InChI=1S/C32H40FIN3O8PS/c1-19(39)37-13-10-25(24(17-37)30(41)35-20-6-5-7-22(14-20)47(42,43)32(3,33)34)36-29(40)23-15-27(28(46)16-26(23)44-4)45-21-8-11-31(2,18-38)12-9-21/h5-7,14-16,18,21,24-25H,8-13,17,46H2,1-4H3,(H,35,41)(H,36,40)/t21?,24-,25+,31?,32?/m1/s1.

What are the key properties of (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide?

(3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide has a molecular weight of 803.63 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide is sourced from PubChem (CID 170366187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).