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

C49H62N6O11S — CID 171476032

IUPACN-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1
InChIInChI=1S/C49H62N6O11S/c1-32(35-8-11-37(12-9-35)44-33(2)50-31-67-44)51-47(59)42-27-39(56)29-55(42)48(60)45(49(3,4)5)52-43(57)30-65-23-22-63-19-18-62-20-21-64-24-25-66-40-14-6-34(7-15-40)28-54-17-16-36-10-13-38(26-41(36)54)46(58)53-61/h6-17,26,31-32,39,42,45,56,61H,18-25,27-30H2,1-5H3,(H,51,59)(H,52,57)(H,53,58)/t32-,39+,42-,45+/m0/s1
InChIKeyHCRQKVURHZWYPA-PTIKRMCLSA-N
MW943.13 g/mol
LogP5.06
Rot. Bonds24

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

N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide (PubChem CID 171476032) has the molecular formula C49H62N6O11S and a molecular weight of 943.13 g/mol. Its IUPAC name is N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide
PubChem CID171476032
Molecular FormulaC49H62N6O11S
Molecular Weight943.13 g/mol
Exact Mass942.42
IUPAC NameN-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1
InChIInChI=1S/C49H62N6O11S/c1-32(35-8-11-37(12-9-35)44-33(2)50-31-67-44)51-47(59)42-27-39(56)29-55(42)48(60)45(49(3,4)5)52-43(57)30-65-23-22-63-19-18-62-20-21-64-24-25-66-40-14-6-34(7-15-40)28-54-17-16-36-10-13-38(26-41(36)54)46(58)53-61/h6-17,26,31-32,39,42,45,56,61H,18-25,27-30H2,1-5H3,(H,51,59)(H,52,57)(H,53,58)/t32-,39+,42-,45+/m0/s1
InChIKeyHCRQKVURHZWYPA-PTIKRMCLSA-N
XLogP5.06
TPSA212.04 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.13
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide?
The IUPAC name of N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide (CID 171476032) is N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide.
What is the SMILES notation for N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide?
The canonical SMILES for N-hydroxy-1-[[4-[2-[2-[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]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)COCCOCCOCCOCCOc2ccc(Cn3ccc4ccc(C(=O)NO)cc43)cc2)C(C)(C)C)cc1.
What is the InChIKey of N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide?
The InChIKey is HCRQKVURHZWYPA-PTIKRMCLSA-N. The full InChI is InChI=1S/C49H62N6O11S/c1-32(35-8-11-37(12-9-35)44-33(2)50-31-67-44)51-47(59)42-27-39(56)29-55(42)48(60)45(49(3,4)5)52-43(57)30-65-23-22-63-19-18-62-20-21-64-24-25-66-40-14-6-34(7-15-40)28-54-17-16-36-10-13-38(26-41(36)54)46(58)53-61/h6-17,26,31-32,39,42,45,56,61H,18-25,27-30H2,1-5H3,(H,51,59)(H,52,57)(H,53,58)/t32-,39+,42-,45+/m0/s1.
What are the key properties of N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide?
N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide has a molecular weight of 943.13 g/mol, XLogP of 5.06, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-[[4-[2-[2-[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]ethoxy]ethoxy]phenyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 171476032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).