[1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate

C28H44N5O7S- — CID 145490341

About [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate

[1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate (PubChem CID 145490341) has the molecular formula C28H44N5O7S- and a molecular weight of 594.76 g/mol. Its IUPAC name is [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate.

Molecular Properties

• Compound Name: [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate
• PubChem CID: 145490341
• Molecular Formula: C28H44N5O7S-
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.30
• IUPAC Name: [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate
• SMILES: CC1([C@H](NC(=O)NC2(CS(=O)[O-])CCCCC2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
• InChI: InChI=1S/C28H45N5O7S/c1-27(12-4-2-5-13-27)22(31-26(38)32-28(18-41(39)40)14-6-3-7-15-28)25(37)33-16-8-9-20(33)23(35)29-17-21(34)24(36)30-19-10-11-19/h19-20,22H,2-18H2,1H3,(H,29,35)(H,30,36)(H,39,40)(H2,31,32,38)/p-1/t20-,22+/m0/s1
• InChIKey: XVNMQEGGTKYSDZ-RBBKRZOGSA-M
• XLogP: 1.16
• TPSA: 176.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate?

The IUPAC name of [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate (CID 145490341) is [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate.

What is the SMILES notation for [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate?

The canonical SMILES for [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate is CC1([C@H](NC(=O)NC2(CS(=O)[O-])CCCCC2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1.

What is the InChIKey of [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate?

The InChIKey is XVNMQEGGTKYSDZ-RBBKRZOGSA-M. The full InChI is InChI=1S/C28H45N5O7S/c1-27(12-4-2-5-13-27)22(31-26(38)32-28(18-41(39)40)14-6-3-7-15-28)25(37)33-16-8-9-20(33)23(35)29-17-21(34)24(36)30-19-10-11-19/h19-20,22H,2-18H2,1H3,(H,29,35)(H,30,36)(H,39,40)(H2,31,32,38)/p-1/t20-,22+/m0/s1.

What are the key properties of [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate?

[1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate has a molecular weight of 594.76 g/mol, XLogP of 1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate is sourced from PubChem (CID 145490341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).