(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide

C24H29Cl2N3O6 — CID 100741762

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C24H29Cl2N3O6/c1-5-15(3)27-24(31)20(6-2)28(13-17-18(25)8-7-9-19(17)26)23(30)14-35-16-10-11-21(29(32)33)22(12-16)34-4/h7-12,15,20H,5-6,13-14H2,1-4H3,(H,27,31)/t15-,20-/m0/s1
InChIKeyRQYIFKSFUHDRIB-YWZLYKJASA-N
MW526.42 g/mol
LogP5.01
Rot. Bonds12

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide (PubChem CID 100741762) has the molecular formula C24H29Cl2N3O6 and a molecular weight of 526.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
PubChem CID100741762
Molecular FormulaC24H29Cl2N3O6
Molecular Weight526.42 g/mol
Exact Mass525.14
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C24H29Cl2N3O6/c1-5-15(3)27-24(31)20(6-2)28(13-17-18(25)8-7-9-19(17)26)23(30)14-35-16-10-11-21(29(32)33)22(12-16)34-4/h7-12,15,20H,5-6,13-14H2,1-4H3,(H,27,31)/t15-,20-/m0/s1
InChIKeyRQYIFKSFUHDRIB-YWZLYKJASA-N
XLogP5.01
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
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

(2S)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651540
(2R)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651517
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
CID 132732742
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100664759
2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132677589
2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132728921
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 100740615
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100735357
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100741773
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 100742305
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100735263
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 100589913

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide (CID 100741762) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide?
The InChIKey is RQYIFKSFUHDRIB-YWZLYKJASA-N. The full InChI is InChI=1S/C24H29Cl2N3O6/c1-5-15(3)27-24(31)20(6-2)28(13-17-18(25)8-7-9-19(17)26)23(30)14-35-16-10-11-21(29(32)33)22(12-16)34-4/h7-12,15,20H,5-6,13-14H2,1-4H3,(H,27,31)/t15-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide has a molecular weight of 526.42 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100741762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).