N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide

C46H56N6O7S — CID 171476024

About N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide

N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide (PubChem CID 171476024) has the molecular formula C46H56N6O7S and a molecular weight of 837.06 g/mol. Its IUPAC name is N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide
• PubChem CID: 171476024
• Molecular Formula: C46H56N6O7S
• Molecular Weight: 837.06 g/mol
• Exact Mass: 836.39
• IUPAC Name: N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]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)CCCCCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H56N6O7S/c1-29(32-13-16-34(17-14-32)41-30(2)47-28-60-41)48-44(56)39-25-36(53)27-52(39)45(57)42(46(3,4)5)49-40(54)10-8-6-7-9-23-59-37-19-11-31(12-20-37)26-51-22-21-33-15-18-35(24-38(33)51)43(55)50-58/h11-22,24,28-29,36,39,42,53,58H,6-10,23,25-27H2,1-5H3,(H,48,56)(H,49,54)(H,50,55)/t29-,36+,39-,42+/m0/s1
• InChIKey: BIWVOEZEQWXRKZ-NSNCQDKPSA-N
• XLogP: 6.94
• TPSA: 175.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.06
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide?

The IUPAC name of N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide (CID 171476024) is N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide.

What is the SMILES notation for N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide?

The canonical SMILES for N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]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)CCCCCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1.

What is the InChIKey of N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide?

The InChIKey is BIWVOEZEQWXRKZ-NSNCQDKPSA-N. The full InChI is InChI=1S/C46H56N6O7S/c1-29(32-13-16-34(17-14-32)41-30(2)47-28-60-41)48-44(56)39-25-36(53)27-52(39)45(57)42(46(3,4)5)49-40(54)10-8-6-7-9-23-59-37-19-11-31(12-20-37)26-51-22-21-33-15-18-35(24-38(33)51)43(55)50-58/h11-22,24,28-29,36,39,42,53,58H,6-10,23,25-27H2,1-5H3,(H,48,56)(H,49,54)(H,50,55)/t29-,36+,39-,42+/m0/s1.

What are the key properties of N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide?

N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide has a molecular weight of 837.06 g/mol, XLogP of 6.94, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-[[4-[7-[[(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]-7-oxoheptoxy]phenyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 171476024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).