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

C26H29N5O3 — CID 10139402

IUPAC(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1
InChIInChI=1S/C26H29N5O3/c1-4-13-30-15-20(26(33)29-34)22(16-30)28-25(32)19-11-9-18(10-12-19)14-31-23-8-6-5-7-21(23)27-24(31)17(2)3/h1,5-12,17,20,22,34H,13-16H2,2-3H3,(H,28,32)(H,29,33)/t20-,22+/m0/s1
InChIKeyBYIUYAJXVDVGFA-RBBKRZOGSA-N
MW459.55 g/mol
LogP2.38
Rot. Bonds7

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

(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide (PubChem CID 10139402) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
PubChem CID10139402
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1
InChIInChI=1S/C26H29N5O3/c1-4-13-30-15-20(26(33)29-34)22(16-30)28-25(32)19-11-9-18(10-12-19)14-31-23-8-6-5-7-21(23)27-24(31)17(2)3/h1,5-12,17,20,22,34H,13-16H2,2-3H3,(H,28,32)(H,29,33)/t20-,22+/m0/s1
InChIKeyBYIUYAJXVDVGFA-RBBKRZOGSA-N
XLogP2.38
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide (CID 10139402) is (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide is C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1.
What is the InChIKey of (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The InChIKey is BYIUYAJXVDVGFA-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-4-13-30-15-20(26(33)29-34)22(16-30)28-25(32)19-11-9-18(10-12-19)14-31-23-8-6-5-7-21(23)27-24(31)17(2)3/h1,5-12,17,20,22,34H,13-16H2,2-3H3,(H,28,32)(H,29,33)/t20-,22+/m0/s1.
What are the key properties of (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide is sourced from PubChem (CID 10139402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).