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

C36H63N6O6S+ — CID 143356459

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

4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium (PubChem CID 143356459) has the molecular formula C36H63N6O6S+ and a molecular weight of 708.00 g/mol. Its IUPAC name is 4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium.

Molecular Properties

• Compound Name: 4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium
• PubChem CID: 143356459
• Molecular Formula: C36H63N6O6S+
• Molecular Weight: 708.00 g/mol
• Exact Mass: 707.45
• IUPAC Name: 4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium
• SMILES: C=CCNC(=O)C(=O)C(CCC)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/C36H62N6O6S/c1-8-15-27(30(43)33(45)38-19-9-2)39-32(44)29-26(24(3)4)18-21-42(29)34(46)31(36(5,6)7)41-35(47)40-28(25-16-11-10-12-17-25)23-37-20-13-14-22-49-48/h9,24-29,31,37H,2,8,10-23H2,1,3-7H3,(H3-,38,39,40,41,44,45,47)/p+1/t26-,27?,28-,29+,31-/m1/s1
• InChIKey: OCWRRVYFIKVANZ-LXDJISJUSA-O
• XLogP: 3.48
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.00
LogP ≤ 5	3.48
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-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium?

The IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium (CID 143356459) is 4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium.

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

The canonical SMILES for 4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium is C=CCNC(=O)C(=O)C(CCC)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-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium?

The InChIKey is OCWRRVYFIKVANZ-LXDJISJUSA-O. The full InChI is InChI=1S/C36H62N6O6S/c1-8-15-27(30(43)33(45)38-19-9-2)39-32(44)29-26(24(3)4)18-21-42(29)34(46)31(36(5,6)7)41-35(47)40-28(25-16-11-10-12-17-25)23-37-20-13-14-22-49-48/h9,24-29,31,37H,2,8,10-23H2,1,3-7H3,(H3-,38,39,40,41,44,45,47)/p+1/t26-,27?,28-,29+,31-/m1/s1.

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

4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium has a molecular weight of 708.00 g/mol, XLogP of 3.48, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl]amino]butyl-oxosulfanium is sourced from PubChem (CID 143356459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).