tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate

C35H40ClF2N7O5S — CID 154927740

About tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate

tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate (PubChem CID 154927740) has the molecular formula C35H40ClF2N7O5S and a molecular weight of 744.27 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate
• PubChem CID: 154927740
• Molecular Formula: C35H40ClF2N7O5S
• Molecular Weight: 744.27 g/mol
• Exact Mass: 743.25
• IUPAC Name: tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](CCc2c(F)cncc2NC(=O)C(N=[N+]=[N-])[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2)N1S(=O)(=O)C1CC1
• InChI: InChI=1S/C35H40ClF2N7O5S/c1-21-19-44(34(47)50-35(2,3)4)20-26(45(21)51(48,49)27-13-14-27)12-15-28-29(38)17-40-18-30(28)41-33(46)32(42-43-39)31(22-8-10-24(36)11-9-22)23-6-5-7-25(37)16-23/h5-11,16-18,21,26-27,31-32H,12-15,19-20H2,1-4H3,(H,41,46)/t21-,26-,31-,32?/m0/s1
• InChIKey: XJJVINIISLZICB-DEVGRIDTSA-N
• XLogP: 7.20
• TPSA: 157.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.27
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate (CID 154927740) is tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](CCc2c(F)cncc2NC(=O)C(N=[N+]=[N-])[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2)N1S(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate?

The InChIKey is XJJVINIISLZICB-DEVGRIDTSA-N. The full InChI is InChI=1S/C35H40ClF2N7O5S/c1-21-19-44(34(47)50-35(2,3)4)20-26(45(21)51(48,49)27-13-14-27)12-15-28-29(38)17-40-18-30(28)41-33(46)32(42-43-39)31(22-8-10-24(36)11-9-22)23-6-5-7-25(37)16-23/h5-11,16-18,21,26-27,31-32H,12-15,19-20H2,1-4H3,(H,41,46)/t21-,26-,31-,32?/m0/s1.

What are the key properties of tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate?

tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate has a molecular weight of 744.27 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154927740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).