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

C25H43N5O7S — CID 145490301

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

[1-[[[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid (PubChem CID 145490301) has the molecular formula C25H43N5O7S and a molecular weight of 557.71 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]amino]-hydroxymethyl]amino]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]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid
• PubChem CID: 145490301
• Molecular Formula: C25H43N5O7S
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.29
• IUPAC Name: [1-[[[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]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/C25H43N5O7S/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/h16-17,19,23,28-29,35H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H,36,37)/t17-,19+,23?/m0/s1
• InChIKey: JYMZZIORFFOGTQ-SFMYHHMXSA-N
• XLogP: -0.26
• TPSA: 177.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]amino]-hydroxymethyl]amino]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]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid (CID 145490301) is [1-[[[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]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]amino]-hydroxymethyl]amino]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]amino]-hydroxymethyl]amino]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]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid?

The InChIKey is JYMZZIORFFOGTQ-SFMYHHMXSA-N. The full InChI is InChI=1S/C25H43N5O7S/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/h16-17,19,23,28-29,35H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H,36,37)/t17-,19+,23?/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]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid?

[1-[[[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid has a molecular weight of 557.71 g/mol, XLogP of -0.26, 12 rotatable bonds, 6 hydrogen bond donors, and 8 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]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid is sourced from PubChem (CID 145490301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).