(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide

C28H35N3O4 — CID 100663572

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H35N3O4/c1-5-20(4)29-26(33)24(6-2)31(18-21-13-8-7-12-19(21)3)25(32)16-11-17-30-27(34)22-14-9-10-15-23(22)28(30)35/h7-10,12-15,20,24H,5-6,11,16-18H2,1-4H3,(H,29,33)/t20-,24+/m1/s1
InChIKeyDJTXIZPUDCBKFP-YKSBVNFPSA-N
MW477.61 g/mol
LogP4.09
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100663572) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100663572
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H35N3O4/c1-5-20(4)29-26(33)24(6-2)31(18-21-13-8-7-12-19(21)3)25(32)16-11-17-30-27(34)22-14-9-10-15-23(22)28(30)35/h7-10,12-15,20,24H,5-6,11,16-18H2,1-4H3,(H,29,33)/t20-,24+/m1/s1
InChIKeyDJTXIZPUDCBKFP-YKSBVNFPSA-N
XLogP4.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide
CID 100695662
(2R)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100684972
(2S)-N-[(2S)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100714248
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100653456
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132674848
(2S)-2-[butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100666291
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 133226070
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100661406
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 100685555
(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651050
(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100562188

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (CID 100663572) is (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is DJTXIZPUDCBKFP-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-20(4)29-26(33)24(6-2)31(18-21-13-8-7-12-19(21)3)25(32)16-11-17-30-27(34)22-14-9-10-15-23(22)28(30)35/h7-10,12-15,20,24H,5-6,11,16-18H2,1-4H3,(H,29,33)/t20-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 477.61 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100663572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).