(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid

C41H62N6O8S — CID 70309154

About (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid

(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid (PubChem CID 70309154) has the molecular formula C41H62N6O8S and a molecular weight of 799.05 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid
• PubChem CID: 70309154
• Molecular Formula: C41H62N6O8S
• Molecular Weight: 799.05 g/mol
• Exact Mass: 798.43
• IUPAC Name: (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](C(C)C)(C2(C)CCC2)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC
• InChI: InChI=1S/C41H62N6O8S/c1-9-27-22-41(27,36(52)46-56(54,55)30-19-14-13-18-28(30)42-8)45-33(48)29-23-40(25(2)3,39(7)20-15-21-39)24-47(29)34(49)32(38(4,5)6)44-37(53)43-31(35(50)51)26-16-11-10-12-17-26/h9,13-14,18-19,25-27,29,31-32,42H,1,10-12,15-17,20-24H2,2-8H3,(H,45,48)(H,46,52)(H,50,51)(H2,43,44,53)/t27-,29+,31+,32-,40-,41-/m1/s1
• InChIKey: JIIHBTMJAVCFOY-DQQGDSQWSA-N
• XLogP: 4.78
• TPSA: 203.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.05
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid?

The IUPAC name of (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid (CID 70309154) is (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid.

What is the SMILES notation for (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid?

The canonical SMILES for (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](C(C)C)(C2(C)CCC2)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC.

What is the InChIKey of (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid?

The InChIKey is JIIHBTMJAVCFOY-DQQGDSQWSA-N. The full InChI is InChI=1S/C41H62N6O8S/c1-9-27-22-41(27,36(52)46-56(54,55)30-19-14-13-18-28(30)42-8)45-33(48)29-23-40(25(2)3,39(7)20-15-21-39)24-47(29)34(49)32(38(4,5)6)44-37(53)43-31(35(50)51)26-16-11-10-12-17-26/h9,13-14,18-19,25-27,29,31-32,42H,1,10-12,15-17,20-24H2,2-8H3,(H,45,48)(H,46,52)(H,50,51)(H2,43,44,53)/t27-,29+,31+,32-,40-,41-/m1/s1.

What are the key properties of (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid?

(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid has a molecular weight of 799.05 g/mol, XLogP of 4.78, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(1-methylcyclobutyl)-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid is sourced from PubChem (CID 70309154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).