(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C27H37N3O4 — CID 100513973

IUPAC(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C27H37N3O4/c1-4-23(25(32)28-18-19(2)3)29(16-14-20-10-6-5-7-11-20)24(31)15-17-30-26(33)21-12-8-9-13-22(21)27(30)34/h5-11,19,21-23H,4,12-18H2,1-3H3,(H,28,32)/t21-,22+,23-/m0/s1
InChIKeyGVQCPNSEZNMHDW-ZRBLBEILSA-N
MW467.61 g/mol
LogP2.95
Rot. Bonds11

About (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100513973) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100513973
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C27H37N3O4/c1-4-23(25(32)28-18-19(2)3)29(16-14-20-10-6-5-7-11-20)24(31)15-17-30-26(33)21-12-8-9-13-22(21)27(30)34/h5-11,19,21-23H,4,12-18H2,1-3H3,(H,28,32)/t21-,22+,23-/m0/s1
InChIKeyGVQCPNSEZNMHDW-ZRBLBEILSA-N
XLogP2.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635885
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132721805
(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide
CID 100541638
N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 132704439
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 100509553
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132717893
(2R)-2-[3-(2-chlorophenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514701
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514999
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100575748
2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132722172
(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514313
N-(2-methylpropyl)-2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132713657

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100513973) is (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is GVQCPNSEZNMHDW-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-4-23(25(32)28-18-19(2)3)29(16-14-20-10-6-5-7-11-20)24(31)15-17-30-26(33)21-12-8-9-13-22(21)27(30)34/h5-11,19,21-23H,4,12-18H2,1-3H3,(H,28,32)/t21-,22+,23-/m0/s1.
What are the key properties of (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 467.61 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100513973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).