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

C25H35N5O5S — CID 163965506

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

1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163965506) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163965506
• Molecular Formula: C25H35N5O5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.24
• IUPAC Name: 1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(O)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)[C@H](C)N)C(C)(C)C)cc1
• InChI: InChI=1S/C25H35N5O5S/c1-13(26)21(32)28-20(25(3,4)5)24(35)30-11-17(31)10-18(30)23(34)29-22(33)16-8-6-15(7-9-16)19-14(2)27-12-36-19/h6-9,12-13,17-18,20,22,31,33H,10-11,26H2,1-5H3,(H,28,32)(H,29,34)/t13-,17?,18?,20?,22?/m0/s1
• InChIKey: SLIYNCNPGHRDAE-DKGIBRPOSA-N
• XLogP: 1.07
• TPSA: 157.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163965506) is 1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(O)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)[C@H](C)N)C(C)(C)C)cc1.

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

The InChIKey is SLIYNCNPGHRDAE-DKGIBRPOSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-13(26)21(32)28-20(25(3,4)5)24(35)30-11-17(31)10-18(30)23(34)29-22(33)16-8-6-15(7-9-16)19-14(2)27-12-36-19/h6-9,12-13,17-18,20,22,31,33H,10-11,26H2,1-5H3,(H,28,32)(H,29,34)/t13-,17?,18?,20?,22?/m0/s1.

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

1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 1.07, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163965506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).