(3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide

C27H33N5O3 — CID 10140376

IUPAC(3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESC=CCCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1
InChIInChI=1S/C27H33N5O3/c1-4-5-14-31-16-21(27(34)30-35)23(17-31)29-26(33)20-12-10-19(11-13-20)15-32-24-9-7-6-8-22(24)28-25(32)18(2)3/h4,6-13,18,21,23,35H,1,5,14-17H2,2-3H3,(H,29,33)(H,30,34)/t21-,23+/m0/s1
InChIKeyJHTFHCLQKNBYHW-JTHBVZDNSA-N
MW475.59 g/mol
LogP3.32
Rot. Bonds9

About (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide

(3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (PubChem CID 10140376) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
PubChem CID10140376
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name(3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESC=CCCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1
InChIInChI=1S/C27H33N5O3/c1-4-5-14-31-16-21(27(34)30-35)23(17-31)29-26(33)20-12-10-19(11-13-20)15-32-24-9-7-6-8-22(24)28-25(32)18(2)3/h4,6-13,18,21,23,35H,1,5,14-17H2,2-3H3,(H,29,33)(H,30,34)/t21-,23+/m0/s1
InChIKeyJHTFHCLQKNBYHW-JTHBVZDNSA-N
XLogP3.32
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide
CID 10185530
(3R,4R)-4-[[4-[(2-chlorobenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxypyrrolidine-3-carboxamide
CID 10201827
(3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide
CID 10204274
N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967343
(4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
CID 87965882
4-bromo-N-[1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 17009306
N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
CID 17009321
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 87998882
N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969973
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
4-fluoro-N-[(1S)-1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 751224

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (CID 10140376) is (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is C=CCCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1.
What is the InChIKey of (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The InChIKey is JHTFHCLQKNBYHW-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-4-5-14-31-16-21(27(34)30-35)23(17-31)29-26(33)20-12-10-19(11-13-20)15-32-24-9-7-6-8-22(24)28-25(32)18(2)3/h4,6-13,18,21,23,35H,1,5,14-17H2,2-3H3,(H,29,33)(H,30,34)/t21-,23+/m0/s1.
What are the key properties of (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
(3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-but-3-enyl-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 10140376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).