(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

C23H28ClN3O4 — CID 100688971

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28ClN3O4/c1-4-16(3)25-23(29)20(5-2)26(15-18-11-6-8-12-19(18)24)22(28)14-17-10-7-9-13-21(17)27(30)31/h6-13,16,20H,4-5,14-15H2,1-3H3,(H,25,29)/t16-,20-/m1/s1
InChIKeyCXSBHRRNSZVOHU-OXQOHEQNSA-N
MW445.95 g/mol
LogP4.51
Rot. Bonds10

About (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (PubChem CID 100688971) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
PubChem CID100688971
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28ClN3O4/c1-4-16(3)25-23(29)20(5-2)26(15-18-11-6-8-12-19(18)24)22(28)14-17-10-7-9-13-21(17)27(30)31/h6-13,16,20H,4-5,14-15H2,1-3H3,(H,25,29)/t16-,20-/m1/s1
InChIKeyCXSBHRRNSZVOHU-OXQOHEQNSA-N
XLogP4.51
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100736125
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697908
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100699446
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
CID 133259990
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100688197
(2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide
CID 100734536
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693779
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100743726
2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide
CID 132676855
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100697883
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100524896
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100708164

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (CID 100688971) is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The InChIKey is CXSBHRRNSZVOHU-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-4-16(3)25-23(29)20(5-2)26(15-18-11-6-8-12-19(18)24)22(28)14-17-10-7-9-13-21(17)27(30)31/h6-13,16,20H,4-5,14-15H2,1-3H3,(H,25,29)/t16-,20-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide has a molecular weight of 445.95 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is sourced from PubChem (CID 100688971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).