benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C35H53N5O7 — CID 148532941

About benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 148532941) has the molecular formula C35H53N5O7 and a molecular weight of 655.84 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 148532941
• Molecular Formula: C35H53N5O7
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.39
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc2ccccc2)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C35H53N5O7/c1-20(2)23-16-17-40(25(23)30(43)37-24(18-21-14-15-21)26(41)29(36)42)31(44)27(34(3,4)5)38-33(46)39-28(35(6,7)8)32(45)47-19-22-12-10-9-11-13-22/h9-13,20-21,23-25,27-28H,14-19H2,1-8H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t23-,24?,25+,27-,28-/m1/s1
• InChIKey: MQQHLLUITHEERA-JYSMYPSUSA-N
• XLogP: 3.07
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 148532941) is benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc2ccccc2)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is MQQHLLUITHEERA-JYSMYPSUSA-N. The full InChI is InChI=1S/C35H53N5O7/c1-20(2)23-16-17-40(25(23)30(43)37-24(18-21-14-15-21)26(41)29(36)42)31(44)27(34(3,4)5)38-33(46)39-28(35(6,7)8)32(45)47-19-22-12-10-9-11-13-22/h9-13,20-21,23-25,27-28H,14-19H2,1-8H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t23-,24?,25+,27-,28-/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 655.84 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 148532941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).