tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C29H39N5O7 — CID 134366088

About tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 134366088) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 134366088
• Molecular Formula: C29H39N5O7
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.28
• IUPAC Name: tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: COc1cc(C#Cc2nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c(N(C)C(=O)OC(C)(C)C)c2C(N)=O)cc(OC)c1
• InChI: InChI=1S/C29H39N5O7/c1-28(2,3)40-26(36)32(7)25-23(24(30)35)22(11-10-18-14-20(38-8)16-21(15-18)39-9)31-34(25)19-12-13-33(17-19)27(37)41-29(4,5)6/h14-16,19H,12-13,17H2,1-9H3,(H2,30,35)/t19-/m0/s1
• InChIKey: XHNGNUHYTLNAJN-IBGZPJMESA-N
• XLogP: 3.95
• TPSA: 138.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 134366088) is tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is COc1cc(C#Cc2nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c(N(C)C(=O)OC(C)(C)C)c2C(N)=O)cc(OC)c1.

What is the InChIKey of tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is XHNGNUHYTLNAJN-IBGZPJMESA-N. The full InChI is InChI=1S/C29H39N5O7/c1-28(2,3)40-26(36)32(7)25-23(24(30)35)22(11-10-18-14-20(38-8)16-21(15-18)39-9)31-34(25)19-12-13-33(17-19)27(37)41-29(4,5)6/h14-16,19H,12-13,17H2,1-9H3,(H2,30,35)/t19-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 569.66 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134366088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).