4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium

C38H65N6O6S+ — CID 143361781

About 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium

4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium (PubChem CID 143361781) has the molecular formula C38H65N6O6S+ and a molecular weight of 734.04 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium
• PubChem CID: 143361781
• Molecular Formula: C38H65N6O6S+
• Molecular Weight: 734.04 g/mol
• Exact Mass: 733.47
• IUPAC Name: 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CNCCCC[S+]=O)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C38H64N6O6S/c1-7-19-40-35(47)32(45)29(23-26-14-13-15-26)41-34(46)31-28(25(2)3)18-21-44(31)36(48)33(38(4,5)6)43-37(49)42-30(27-16-9-8-10-17-27)24-39-20-11-12-22-51-50/h7,25-31,33,39H,1,8-24H2,2-6H3,(H3-,40,41,42,43,46,47,49)/p+1/t28-,29?,30-,31+,33-/m1/s1
• InChIKey: IDMBOFYVPNWXME-YETZIIHQSA-O
• XLogP: 3.87
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.04
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium?

The IUPAC name of 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium (CID 143361781) is 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium.

What is the SMILES notation for 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium?

The canonical SMILES for 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CNCCCC[S+]=O)C1CCCCC1)C(C)(C)C.

What is the InChIKey of 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium?

The InChIKey is IDMBOFYVPNWXME-YETZIIHQSA-O. The full InChI is InChI=1S/C38H64N6O6S/c1-7-19-40-35(47)32(45)29(23-26-14-13-15-26)41-34(46)31-28(25(2)3)18-21-44(31)36(48)33(38(4,5)6)43-37(49)42-30(27-16-9-8-10-17-27)24-39-20-11-12-22-51-50/h7,25-31,33,39H,1,8-24H2,2-6H3,(H3-,40,41,42,43,46,47,49)/p+1/t28-,29?,30-,31+,33-/m1/s1.

What are the key properties of 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium?

4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium has a molecular weight of 734.04 g/mol, XLogP of 3.87, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylethyl]amino]butyl-oxosulfanium is sourced from PubChem (CID 143361781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).