tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate

C40H61N5O7 — CID 143358002

About tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate

tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate (PubChem CID 143358002) has the molecular formula C40H61N5O7 and a molecular weight of 723.96 g/mol. Its IUPAC name is tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate
• PubChem CID: 143358002
• Molecular Formula: C40H61N5O7
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.46
• IUPAC Name: tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate
• SMILES: C#CCC(NC(=O)OC(C)(C)C)(C(=O)N[C@H](C(=O)N1C[C@H](C(=C)C)C[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC=C)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C40H61N5O7/c1-11-20-40(28-16-14-13-15-17-28,44-37(51)52-39(8,9)10)36(50)43-32(38(5,6)7)35(49)45-24-27(25(3)4)23-30(45)33(47)42-29(22-26-18-19-26)31(46)34(48)41-21-12-2/h1,12,26-30,32H,2-3,13-24H2,4-10H3,(H,41,48)(H,42,47)(H,43,50)(H,44,51)/t27-,29?,30+,32-,40?/m1/s1
• InChIKey: MGWGTJJTCSJHFA-SPRWVWLVSA-N
• XLogP: 4.33
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate (CID 143358002) is tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate is C#CCC(NC(=O)OC(C)(C)C)(C(=O)N[C@H](C(=O)N1C[C@H](C(=C)C)C[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC=C)C(C)(C)C)C1CCCCC1.

What is the InChIKey of tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate?

The InChIKey is MGWGTJJTCSJHFA-SPRWVWLVSA-N. The full InChI is InChI=1S/C40H61N5O7/c1-11-20-40(28-16-14-13-15-17-28,44-37(51)52-39(8,9)10)36(50)43-32(38(5,6)7)35(49)45-24-27(25(3)4)23-30(45)33(47)42-29(22-26-18-19-26)31(46)34(48)41-21-12-2/h1,12,26-30,32H,2-3,13-24H2,4-10H3,(H,41,48)(H,42,47)(H,43,50)(H,44,51)/t27-,29?,30+,32-,40?/m1/s1.

What are the key properties of tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate?

tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate has a molecular weight of 723.96 g/mol, XLogP of 4.33, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate is sourced from PubChem (CID 143358002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).