1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide

C29H41N5O4S — CID 154690060

About 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide

1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide (PubChem CID 154690060) has the molecular formula C29H41N5O4S and a molecular weight of 555.75 g/mol. Its IUPAC name is 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 154690060
• Molecular Formula: C29H41N5O4S
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.29
• IUPAC Name: 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)CC(NC(=O)C1CCCN1C(=O)C(/C(O)=C/C(C)NC)C(C)C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C29H41N5O4S/c1-17(2)26(24(35)14-18(3)30-5)29(38)34-13-7-8-23(34)28(37)33-22(15-25(36)31-6)20-9-11-21(12-10-20)27-19(4)32-16-39-27/h9-12,14,16-18,22-23,26,30,35H,7-8,13,15H2,1-6H3,(H,31,36)(H,33,37)/b24-14-
• InChIKey: NTMNQZOGZXDWLT-OYKKKHCWSA-N
• XLogP: 3.72
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide (CID 154690060) is 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide is CNC(=O)CC(NC(=O)C1CCCN1C(=O)C(/C(O)=C/C(C)NC)C(C)C)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

The InChIKey is NTMNQZOGZXDWLT-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H41N5O4S/c1-17(2)26(24(35)14-18(3)30-5)29(38)34-13-7-8-23(34)28(37)33-22(15-25(36)31-6)20-9-11-21(12-10-20)27-19(4)32-16-39-27/h9-12,14,16-18,22-23,26,30,35H,7-8,13,15H2,1-6H3,(H,31,36)(H,33,37)/b24-14-.

What are the key properties of 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 555.75 g/mol, XLogP of 3.72, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-3-hydroxy-5-(methylamino)-2-propan-2-ylhex-3-enoyl]-N-[3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154690060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).