N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide

C45H54N6O9S — CID 171476026

About N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide

N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide (PubChem CID 171476026) has the molecular formula C45H54N6O9S and a molecular weight of 855.03 g/mol. Its IUPAC name is N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide
• PubChem CID: 171476026
• Molecular Formula: C45H54N6O9S
• Molecular Weight: 855.03 g/mol
• Exact Mass: 854.37
• IUPAC Name: N-hydroxy-1-[[4-[2-[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]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)COCCOCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H54N6O9S/c1-28(31-8-11-33(12-9-31)40-29(2)46-27-61-40)47-43(55)38-23-35(52)25-51(38)44(56)41(45(3,4)5)48-39(53)26-59-19-18-58-20-21-60-36-14-6-30(7-15-36)24-50-17-16-32-10-13-34(22-37(32)50)42(54)49-57/h6-17,22,27-28,35,38,41,52,57H,18-21,23-26H2,1-5H3,(H,47,55)(H,48,53)(H,49,54)/t28-,35+,38-,41+/m0/s1
• InChIKey: OMXXISXPSWPNSV-VIRVUMAPSA-N
• XLogP: 5.02
• TPSA: 193.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.03
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[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]ethoxy]phenyl]methyl]indole-6-carboxamide?

The IUPAC name of N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide (CID 171476026) is N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide.

What is the SMILES notation for N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide?

The canonical SMILES for N-hydroxy-1-[[4-[2-[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]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)COCCOCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1.

What is the InChIKey of N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide?

The InChIKey is OMXXISXPSWPNSV-VIRVUMAPSA-N. The full InChI is InChI=1S/C45H54N6O9S/c1-28(31-8-11-33(12-9-31)40-29(2)46-27-61-40)47-43(55)38-23-35(52)25-51(38)44(56)41(45(3,4)5)48-39(53)26-59-19-18-58-20-21-60-36-14-6-30(7-15-36)24-50-17-16-32-10-13-34(22-37(32)50)42(54)49-57/h6-17,22,27-28,35,38,41,52,57H,18-21,23-26H2,1-5H3,(H,47,55)(H,48,53)(H,49,54)/t28-,35+,38-,41+/m0/s1.

What are the key properties of N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide?

N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide has a molecular weight of 855.03 g/mol, XLogP of 5.02, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-[[4-[2-[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]ethoxy]phenyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 171476026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).