[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid

C25H41N5O7S — CID 71057854

About [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid

[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid (PubChem CID 71057854) has the molecular formula C25H41N5O7S and a molecular weight of 555.70 g/mol. Its IUPAC name is [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
• PubChem CID: 71057854
• Molecular Formula: C25H41N5O7S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.27
• IUPAC Name: [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CS(=O)O)CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1
• InChI: InChI=1S/C25H41N5O7S/c1-24(2,3)19(28-23(35)29-25(15-38(36)37)11-5-4-6-12-25)22(34)30-13-7-8-17(30)20(32)26-14-18(31)21(33)27-16-9-10-16/h16-17,19H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H,36,37)(H2,28,29,35)/t17-,19+/m0/s1
• InChIKey: VYKIABQRVQNBHF-PKOBYXMFSA-N
• XLogP: 0.58
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid?

The IUPAC name of [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid (CID 71057854) is [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid.

What is the SMILES notation for [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid?

The canonical SMILES for [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)O)CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1.

What is the InChIKey of [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid?

The InChIKey is VYKIABQRVQNBHF-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H41N5O7S/c1-24(2,3)19(28-23(35)29-25(15-38(36)37)11-5-4-6-12-25)22(34)30-13-7-8-17(30)20(32)26-14-18(31)21(33)27-16-9-10-16/h16-17,19H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H,36,37)(H2,28,29,35)/t17-,19+/m0/s1.

What are the key properties of [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid?

[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid has a molecular weight of 555.70 g/mol, XLogP of 0.58, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid is sourced from PubChem (CID 71057854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).