(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide

C26H25ClN4O4 — CID 40592929

IUPAC(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C26H25ClN4O4/c1-17(2)24(26(33)30-28-16-20-15-21(31(34)35)13-14-22(20)27)29-25(32)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17,23-24H,1-2H3,(H,29,32)(H,30,33)/b28-16-/t24-/m0/s1
InChIKeyJBEQDEHQWAKZSA-YFKXRKALSA-N
MW492.96 g/mol
LogP4.67
Rot. Bonds9

About (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide

(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide (PubChem CID 40592929) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
PubChem CID40592929
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C26H25ClN4O4/c1-17(2)24(26(33)30-28-16-20-15-21(31(34)35)13-14-22(20)27)29-25(32)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17,23-24H,1-2H3,(H,29,32)(H,30,33)/b28-16-/t24-/m0/s1
InChIKeyJBEQDEHQWAKZSA-YFKXRKALSA-N
XLogP4.67
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide
CID 98053175
(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 27877587
N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 3130697
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
CID 7258544
2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4223106
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135683234
4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4683808
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 3708913
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]methanamine
CID 94841683
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
CID 136720882
N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 137231638

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide (CID 40592929) is (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The InChIKey is JBEQDEHQWAKZSA-YFKXRKALSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-17(2)24(26(33)30-28-16-20-15-21(31(34)35)13-14-22(20)27)29-25(32)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17,23-24H,1-2H3,(H,29,32)(H,30,33)/b28-16-/t24-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide has a molecular weight of 492.96 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide is sourced from PubChem (CID 40592929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).