2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid

C37H60N6O7S2 — CID 143356961

About 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid

2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid (PubChem CID 143356961) has the molecular formula C37H60N6O7S2 and a molecular weight of 765.06 g/mol. Its IUPAC name is 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid.

Molecular Properties

• Compound Name: 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid
• PubChem CID: 143356961
• Molecular Formula: C37H60N6O7S2
• Molecular Weight: 765.06 g/mol
• Exact Mass: 764.40
• IUPAC Name: 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid
• SMILES: C=CC(C)(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CNCc2sccc2S(=O)O)C(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CCCC)C(=O)C(N)=O
• InChI: InChI=1S/C37H60N6O7S2/c1-8-10-16-25(31(44)32(38)45)40-33(46)30-24(37(6,7)9-2)17-19-43(30)34(47)29(23-14-12-11-13-15-23)42-35(48)41-28(36(3,4)5)22-39-21-26-27(52(49)50)18-20-51-26/h9,18,20,23-25,28-30,39H,2,8,10-17,19,21-22H2,1,3-7H3,(H2,38,45)(H,40,46)(H,49,50)(H2,41,42,48)/t24-,25?,28+,29-,30-/m0/s1
• InChIKey: GGPHDVUIUQYXFA-AHWFJERKSA-N
• XLogP: 4.24
• TPSA: 200.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.06
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid?

The IUPAC name of 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid (CID 143356961) is 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid.

What is the SMILES notation for 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid?

The canonical SMILES for 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid is C=CC(C)(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CNCc2sccc2S(=O)O)C(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CCCC)C(=O)C(N)=O.

What is the InChIKey of 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid?

The InChIKey is GGPHDVUIUQYXFA-AHWFJERKSA-N. The full InChI is InChI=1S/C37H60N6O7S2/c1-8-10-16-25(31(44)32(38)45)40-33(46)30-24(37(6,7)9-2)17-19-43(30)34(47)29(23-14-12-11-13-15-23)42-35(48)41-28(36(3,4)5)22-39-21-26-27(52(49)50)18-20-51-26/h9,18,20,23-25,28-30,39H,2,8,10-17,19,21-22H2,1,3-7H3,(H2,38,45)(H,40,46)(H,49,50)(H2,41,42,48)/t24-,25?,28+,29-,30-/m0/s1.

What are the key properties of 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid?

2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid has a molecular weight of 765.06 g/mol, XLogP of 4.24, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid is sourced from PubChem (CID 143356961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).