[1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C44H73N5O9S — CID 143351729

About [1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

[1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 143351729) has the molecular formula C44H73N5O9S and a molecular weight of 848.16 g/mol. Its IUPAC name is [1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 143351729
• Molecular Formula: C44H73N5O9S
• Molecular Weight: 848.16 g/mol
• Exact Mass: 847.51
• IUPAC Name: [1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C44H73N5O9S/c1-10-24-45-39(53)35(50)32(26-29-19-20-29)46-38(52)34-31(28(2)3)21-25-49(34)40(54)36(42(4,5)6)48-37(51)33(30-17-13-11-14-18-30)47-41(55)58-44(22-15-12-16-23-44)27-59(56,57)43(7,8)9/h10,28-34,36H,1,11-27H2,2-9H3,(H,45,53)(H,46,52)(H,47,55)(H,48,51)/t31-,32?,33+,34+,36-/m1/s1
• InChIKey: MZGLLSZVPLHOQR-OSKPQDPTSA-N
• XLogP: 5.14
• TPSA: 197.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.16
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 143351729) is [1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for [1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C(C)(C)C.

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

The InChIKey is MZGLLSZVPLHOQR-OSKPQDPTSA-N. The full InChI is InChI=1S/C44H73N5O9S/c1-10-24-45-39(53)35(50)32(26-29-19-20-29)46-38(52)34-31(28(2)3)21-25-49(34)40(54)36(42(4,5)6)48-37(51)33(30-17-13-11-14-18-30)47-41(55)58-44(22-15-12-16-23-44)27-59(56,57)43(7,8)9/h10,28-34,36H,1,11-27H2,2-9H3,(H,45,53)(H,46,52)(H,47,55)(H,48,51)/t31-,32?,33+,34+,36-/m1/s1.

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

[1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 848.16 g/mol, XLogP of 5.14, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(tert-butylsulfonylmethyl)cyclohexyl] N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 143351729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).