(2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C37H60N6O7S2 — CID 143354585

About (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143354585) has the molecular formula C37H60N6O7S2 and a molecular weight of 765.06 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143354585
• Molecular Formula: C37H60N6O7S2
• Molecular Weight: 765.06 g/mol
• Exact Mass: 764.40
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CN2CC3SC=CC3S2(=O)=O)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C37H60N6O7S2/c1-8-10-14-26(30(44)33(46)38-19-9-2)39-32(45)29-25(24(3)4)15-20-43(29)34(47)31(36(5,6)7)40-35(48)41-37(17-12-11-13-18-37)23-42-22-27-28(16-21-51-27)52(42,49)50/h9,16,21,24-29,31H,2,8,10-15,17-20,22-23H2,1,3-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t25-,26?,27?,28?,29+,31-/m1/s1
• InChIKey: KCWWNHYRHJHSJS-UAINRWQFSA-N
• XLogP: 3.47
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.06
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143354585) is (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CN2CC3SC=CC3S2(=O)=O)CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is KCWWNHYRHJHSJS-UAINRWQFSA-N. The full InChI is InChI=1S/C37H60N6O7S2/c1-8-10-14-26(30(44)33(46)38-19-9-2)39-32(45)29-25(24(3)4)15-20-43(29)34(47)31(36(5,6)7)40-35(48)41-37(17-12-11-13-18-37)23-42-22-27-28(16-21-51-27)52(42,49)50/h9,16,21,24-29,31H,2,8,10-15,17-20,22-23H2,1,3-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t25-,26?,27?,28?,29+,31-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 765.06 g/mol, XLogP of 3.47, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[1-[(1,1-dioxo-3a,6a-dihydro-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143354585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).