(2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide

C25H27N3O5 — CID 175148604

IUPAC(2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccco1
InChIInChI=1S/C25H27N3O5/c1-17(2)14-21(24(29)23-12-7-13-33-23)27-25(30)22(15-18-8-4-3-5-9-18)26-19-10-6-11-20(16-19)28(31)32/h3-13,16-17,21-22,26H,14-15H2,1-2H3,(H,27,30)/t21-,22-/m0/s1
InChIKeyDNOQNUZPKJDIGK-VXKWHMMOSA-N
MW449.51 g/mol
LogP4.62
Rot. Bonds11

About (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide

(2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide (PubChem CID 175148604) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide
PubChem CID175148604
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccco1
InChIInChI=1S/C25H27N3O5/c1-17(2)14-21(24(29)23-12-7-13-33-23)27-25(30)22(15-18-8-4-3-5-9-18)26-19-10-6-11-20(16-19)28(31)32/h3-13,16-17,21-22,26H,14-15H2,1-2H3,(H,27,30)/t21-,22-/m0/s1
InChIKeyDNOQNUZPKJDIGK-VXKWHMMOSA-N
XLogP4.62
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

benzyl N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 141457832
[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 175358938
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2885205
(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791458
(2S)-2-(3-nitroanilino)-N-(2-phenylphenyl)propanamide
CID 9345580
N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 47027180

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide (CID 175148604) is (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccco1.
What is the InChIKey of (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide?
The InChIKey is DNOQNUZPKJDIGK-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17(2)14-21(24(29)23-12-7-13-33-23)27-25(30)22(15-18-8-4-3-5-9-18)26-19-10-6-11-20(16-19)28(31)32/h3-13,16-17,21-22,26H,14-15H2,1-2H3,(H,27,30)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide?
(2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide has a molecular weight of 449.51 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide is sourced from PubChem (CID 175148604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).