N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide

C22H25N3O5 — CID 71520038

IUPACN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-])c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C22H25N3O5/c26-20(15-25(29)30)19(13-16-7-2-1-3-8-16)23-21(27)17-9-6-10-18(14-17)22(28)24-11-4-5-12-24/h1-3,6-10,14,19-20,26H,4-5,11-13,15H2,(H,23,27)/t19-,20+/m0/s1
InChIKeyXBBXUVNFXYGWNZ-VQTJNVASSA-N
MW411.46 g/mol
LogP1.90
Rot. Bonds8

About N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide

N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 71520038) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
PubChem CID71520038
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-])c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C22H25N3O5/c26-20(15-25(29)30)19(13-16-7-2-1-3-8-16)23-21(27)17-9-6-10-18(14-17)22(28)24-11-4-5-12-24/h1-3,6-10,14,19-20,26H,4-5,11-13,15H2,(H,23,27)/t19-,20+/m0/s1
InChIKeyXBBXUVNFXYGWNZ-VQTJNVASSA-N
XLogP1.90
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 71520035
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 71520067
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide
CID 71520101
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052025
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
3-[(2R)-2-benzylpyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56847057
3-(aminomethyl)-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide;hydrochloride
CID 119044825
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
3-methyl-N-[1-oxo-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methylamino]propan-2-yl]benzamide
CID 55883848

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide (CID 71520038) is N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide is O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-])c1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is XBBXUVNFXYGWNZ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-20(15-25(29)30)19(13-16-7-2-1-3-8-16)23-21(27)17-9-6-10-18(14-17)22(28)24-11-4-5-12-24/h1-3,6-10,14,19-20,26H,4-5,11-13,15H2,(H,23,27)/t19-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide?
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 411.46 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 71520038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).