1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H34IN5O4S — CID 156837020

About 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156837020) has the molecular formula C28H34IN5O4S and a molecular weight of 663.58 g/mol. Its IUPAC name is 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 156837020
• Molecular Formula: C28H34IN5O4S
• Molecular Weight: 663.58 g/mol
• Exact Mass: 663.14
• IUPAC Name: 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCCC(I)C(NC(=O)C1(C#N)CC1)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1C
• InChI: InChI=1S/C28H34IN5O4S/c1-4-5-21(29)23(33-27(38)28(14-30)8-9-28)26(37)34-13-20(35)11-22(34)25(36)31-12-19-7-6-18(10-16(19)2)24-17(3)32-15-39-24/h6-7,10,15,20-23,35H,4-5,8-9,11-13H2,1-3H3,(H,31,36)(H,33,38)
• InChIKey: USFXOEJRIIDAKK-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 135.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156837020) is 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCCC(I)C(NC(=O)C1(C#N)CC1)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1C.

What is the InChIKey of 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is USFXOEJRIIDAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34IN5O4S/c1-4-5-21(29)23(33-27(38)28(14-30)8-9-28)26(37)34-13-20(35)11-22(34)25(36)31-12-19-7-6-18(10-16(19)2)24-17(3)32-15-39-24/h6-7,10,15,20-23,35H,4-5,8-9,11-13H2,1-3H3,(H,31,36)(H,33,38).

What are the key properties of 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 663.58 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156837020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).