N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide

C43H50N6O8S — CID 171476039

About N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide

N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide (PubChem CID 171476039) has the molecular formula C43H50N6O8S and a molecular weight of 810.97 g/mol. Its IUPAC name is N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide
• PubChem CID: 171476039
• Molecular Formula: C43H50N6O8S
• Molecular Weight: 810.97 g/mol
• Exact Mass: 810.34
• IUPAC Name: N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C43H50N6O8S/c1-26(29-8-11-31(12-9-29)38-27(2)44-25-58-38)45-41(53)36-21-33(50)23-49(36)42(54)39(43(3,4)5)46-37(51)24-56-18-19-57-34-14-6-28(7-15-34)22-48-17-16-30-10-13-32(20-35(30)48)40(52)47-55/h6-17,20,25-26,33,36,39,50,55H,18-19,21-24H2,1-5H3,(H,45,53)(H,46,51)(H,47,52)/t26-,33+,36-,39+/m0/s1
• InChIKey: OCEPTKBFYPPKJO-IUSAVXLMSA-N
• XLogP: 5.01
• TPSA: 184.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide?

The IUPAC name of N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide (CID 171476039) is N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide.

What is the SMILES notation for N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide?

The canonical SMILES for N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1.

What is the InChIKey of N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide?

The InChIKey is OCEPTKBFYPPKJO-IUSAVXLMSA-N. The full InChI is InChI=1S/C43H50N6O8S/c1-26(29-8-11-31(12-9-29)38-27(2)44-25-58-38)45-41(53)36-21-33(50)23-49(36)42(54)39(43(3,4)5)46-37(51)24-56-18-19-57-34-14-6-28(7-15-34)22-48-17-16-30-10-13-32(20-35(30)48)40(52)47-55/h6-17,20,25-26,33,36,39,50,55H,18-19,21-24H2,1-5H3,(H,45,53)(H,46,51)(H,47,52)/t26-,33+,36-,39+/m0/s1.

What are the key properties of N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide?

N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide has a molecular weight of 810.97 g/mol, XLogP of 5.01, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 171476039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).