(2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide

C27H40N4O7 — CID 143102737

About (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143102737) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143102737
• Molecular Formula: C27H40N4O7
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.29
• IUPAC Name: (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCO[C@@H]1OC(O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cccc(NC(C)=O)c1C)C(C)(C)C
• InChI: InChI=1S/C27H40N4O7/c1-7-37-26-19(14-21(33)38-26)29-24(35)20-12-9-13-31(20)25(36)22(27(4,5)6)30-23(34)17-10-8-11-18(15(17)2)28-16(3)32/h8,10-11,19-22,26,33H,7,9,12-14H2,1-6H3,(H,28,32)(H,29,35)(H,30,34)/t19-,20-,21?,22+,26+/m0/s1
• InChIKey: LMMVTUNILVIEFV-QFXJDEEGSA-N
• XLogP: 1.68
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide (CID 143102737) is (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide is CCO[C@@H]1OC(O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cccc(NC(C)=O)c1C)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is LMMVTUNILVIEFV-QFXJDEEGSA-N. The full InChI is InChI=1S/C27H40N4O7/c1-7-37-26-19(14-21(33)38-26)29-24(35)20-12-9-13-31(20)25(36)22(27(4,5)6)30-23(34)17-10-8-11-18(15(17)2)28-16(3)32/h8,10-11,19-22,26,33H,7,9,12-14H2,1-6H3,(H,28,32)(H,29,35)(H,30,34)/t19-,20-,21?,22+,26+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143102737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).