tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

C38H63N5O7S — CID 143361891

About tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143361891) has the molecular formula C38H63N5O7S and a molecular weight of 734.02 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143361891
• Molecular Formula: C38H63N5O7S
• Molecular Weight: 734.02 g/mol
• Exact Mass: 733.44
• IUPAC Name: tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC(C)=C[C@@H]1C[C@@H](C(=O)NC(SCCCC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)(C)C)C2CCCCC2)C1
• InChI: InChI=1S/C38H63N5O7S/c1-23(2)20-25-21-27(32(46)42-33(29(44)31(39)45)51-19-13-16-24-14-12-15-24)43(22-25)34(47)28(26-17-10-9-11-18-26)40-36(49)41-30(37(3,4)5)35(48)50-38(6,7)8/h20,24-28,30,33H,9-19,21-22H2,1-8H3,(H2,39,45)(H,42,46)(H2,40,41,49)/t25-,27+,28+,30+,33?/m1/s1
• InChIKey: HEOIAUWJTJGTNO-CYVBURPGSA-N
• XLogP: 4.98
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.02
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (CID 143361891) is tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)=C[C@@H]1C[C@@H](C(=O)NC(SCCCC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)(C)C)C2CCCCC2)C1.

What is the InChIKey of tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is HEOIAUWJTJGTNO-CYVBURPGSA-N. The full InChI is InChI=1S/C38H63N5O7S/c1-23(2)20-25-21-27(32(46)42-33(29(44)31(39)45)51-19-13-16-24-14-12-15-24)43(22-25)34(47)28(26-17-10-9-11-18-26)40-36(49)41-30(37(3,4)5)35(48)50-38(6,7)8/h20,24-28,30,33H,9-19,21-22H2,1-8H3,(H2,39,45)(H,42,46)(H2,40,41,49)/t25-,27+,28+,30+,33?/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 734.02 g/mol, XLogP of 4.98, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(1S)-2-[(2S,4S)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143361891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).