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

C27H32ClN3O4 — CID 100695662

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H32ClN3O4/c1-4-18(3)29-25(33)23(5-2)31(17-19-11-6-9-14-22(19)28)24(32)15-10-16-30-26(34)20-12-7-8-13-21(20)27(30)35/h6-9,11-14,18,23H,4-5,10,15-17H2,1-3H3,(H,29,33)/t18-,23+/m0/s1
InChIKeyGRZYCIXZUGEMAF-FDDCHVKYSA-N
MW498.02 g/mol
LogP4.44
Rot. Bonds11

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

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide (PubChem CID 100695662) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide
PubChem CID100695662
Molecular FormulaC27H32ClN3O4
Molecular Weight498.02 g/mol
Exact Mass497.21
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H32ClN3O4/c1-4-18(3)29-25(33)23(5-2)31(17-19-11-6-9-14-22(19)28)24(32)15-10-16-30-26(34)20-12-7-8-13-21(20)27(30)35/h6-9,11-14,18,23H,4-5,10,15-17H2,1-3H3,(H,29,33)/t18-,23+/m0/s1
InChIKeyGRZYCIXZUGEMAF-FDDCHVKYSA-N
XLogP4.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 54.44
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

(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100663572
(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
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697908
N-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132675518
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 100741516
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100692810
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 133226070
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100694255
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 100589345
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132984599

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide (CID 100695662) is (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide?
The InChIKey is GRZYCIXZUGEMAF-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-4-18(3)29-25(33)23(5-2)31(17-19-11-6-9-14-22(19)28)24(32)15-10-16-30-26(34)20-12-7-8-13-21(20)27(30)35/h6-9,11-14,18,23H,4-5,10,15-17H2,1-3H3,(H,29,33)/t18-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide has a molecular weight of 498.02 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide is sourced from PubChem (CID 100695662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).