(2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

C30H37N3O6 — CID 59124517

IUPAC(2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(C(=O)N[C@@H](C)C(=O)N2CC(C)(C)C[C@H]2C(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c1
InChIInChI=1S/C30H37N3O6/c1-18-11-12-19(2)22(13-18)26(35)31-20(3)28(37)33-17-30(4,5)15-24(33)27(36)32-23-14-25(34)39-29(23)38-16-21-9-7-6-8-10-21/h6-13,20,23-24,29H,14-17H2,1-5H3,(H,31,35)(H,32,36)/t20-,23-,24-,29?/m0/s1
InChIKeyYGHYHGXMJDHYBL-LPVJTFEYSA-N
MW535.64 g/mol
LogP3.02
Rot. Bonds8

About (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59124517) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID59124517
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name(2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(C(=O)N[C@@H](C)C(=O)N2CC(C)(C)C[C@H]2C(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c1
InChIInChI=1S/C30H37N3O6/c1-18-11-12-19(2)22(13-18)26(35)31-20(3)28(37)33-17-30(4,5)15-24(33)27(36)32-23-14-25(34)39-29(23)38-16-21-9-7-6-8-10-21/h6-13,20,23-24,29H,14-17H2,1-5H3,(H,31,35)(H,32,36)/t20-,23-,24-,29?/m0/s1
InChIKeyYGHYHGXMJDHYBL-LPVJTFEYSA-N
XLogP3.02
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (CID 59124517) is (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is Cc1ccc(C)c(C(=O)N[C@@H](C)C(=O)N2CC(C)(C)C[C@H]2C(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c1.
What is the InChIKey of (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is YGHYHGXMJDHYBL-LPVJTFEYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-18-11-12-19(2)22(13-18)26(35)31-20(3)28(37)33-17-30(4,5)15-24(33)27(36)32-23-14-25(34)39-29(23)38-16-21-9-7-6-8-10-21/h6-13,20,23-24,29H,14-17H2,1-5H3,(H,31,35)(H,32,36)/t20-,23-,24-,29?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2,5-dimethylbenzoyl)amino]propanoyl]-4,4-dimethyl-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59124517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).