N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide

C23H29N3O4S — CID 58342801

IUPACN-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)CCCN(O)C(N)=S)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-3-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22(29)25-21(15(2)27)20(28)5-4-14-26(30)23(24)31/h6-13,15,21,27,30H,3-5,14H2,1-2H3,(H2,24,31)(H,25,29)/t15-,21+/m1/s1
InChIKeyITZYIYYOEDOPKT-VFNWGFHPSA-N
MW443.57 g/mol
LogP2.68
Rot. Bonds10

About N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide

N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide (PubChem CID 58342801) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide.

Molecular Properties

Compound NameN-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide
PubChem CID58342801
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)CCCN(O)C(N)=S)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-3-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22(29)25-21(15(2)27)20(28)5-4-14-26(30)23(24)31/h6-13,15,21,27,30H,3-5,14H2,1-2H3,(H2,24,31)(H,25,29)/t15-,21+/m1/s1
InChIKeyITZYIYYOEDOPKT-VFNWGFHPSA-N
XLogP2.68
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide?
The IUPAC name of N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide (CID 58342801) is N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide.
What is the SMILES notation for N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide?
The canonical SMILES for N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide is CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)CCCN(O)C(N)=S)[C@@H](C)O)cc2)cc1.
What is the InChIKey of N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide?
The InChIKey is ITZYIYYOEDOPKT-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-3-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22(29)25-21(15(2)27)20(28)5-4-14-26(30)23(24)31/h6-13,15,21,27,30H,3-5,14H2,1-2H3,(H2,24,31)(H,25,29)/t15-,21+/m1/s1.
What are the key properties of N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide?
N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide has a molecular weight of 443.57 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide is sourced from PubChem (CID 58342801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).