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

C27H31N5O3 — CID 10277073

IUPAC(3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)C1
InChIInChI=1S/C27H31N5O3/c1-5-14-31-16-20(25(34)30-35)22(17-31)28-24(33)19-12-10-18(11-13-19)15-32-23-9-7-6-8-21(23)29-26(32)27(2,3)4/h1,6-13,20,22,35H,14-17H2,2-4H3,(H,28,33)(H,30,34)/t20-,22+/m0/s1
InChIKeyUVQRQVBDZDEEBU-RBBKRZOGSA-N
MW473.58 g/mol
LogP2.55
Rot. Bonds6

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

(3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide (PubChem CID 10277073) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide
PubChem CID10277073
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)C1
InChIInChI=1S/C27H31N5O3/c1-5-14-31-16-20(25(34)30-35)22(17-31)28-24(33)19-12-10-18(11-13-19)15-32-23-9-7-6-8-21(23)29-26(32)27(2,3)4/h1,6-13,20,22,35H,14-17H2,2-4H3,(H,28,33)(H,30,34)/t20-,22+/m0/s1
InChIKeyUVQRQVBDZDEEBU-RBBKRZOGSA-N
XLogP2.55
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.55
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)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide (CID 10277073) is (3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide is C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)C1.
What is the InChIKey of (3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide?
The InChIKey is UVQRQVBDZDEEBU-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-5-14-31-16-20(25(34)30-35)22(17-31)28-24(33)19-12-10-18(11-13-19)15-32-23-9-7-6-8-21(23)29-26(32)27(2,3)4/h1,6-13,20,22,35H,14-17H2,2-4H3,(H,28,33)(H,30,34)/t20-,22+/m0/s1.
What are the key properties of (3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide?
(3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-prop-2-ynylpyrrolidine-3-carboxamide is sourced from PubChem (CID 10277073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).