(2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

C35H54N6O6 — CID 174082754

About (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 174082754) has the molecular formula C35H54N6O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 174082754
• Molecular Formula: C35H54N6O6
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.41
• IUPAC Name: (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@@H]1C
• InChI: InChI=1S/C35H54N6O6/c1-20(2)25-21(3)19-41(32(46)28(34(4,5)6)39-33(47)40-35(7,8)9)26(25)30(44)38-24(17-23-15-16-36-29(23)43)27(42)31(45)37-18-22-13-11-10-12-14-22/h10-14,20-21,23-26,28H,15-19H2,1-9H3,(H,36,43)(H,37,45)(H,38,44)(H2,39,40,47)/t21-,23-,24-,25-,26-,28+/m0/s1
• InChIKey: MPGDPYLVXVUYJS-NLLAKFIHSA-N
• XLogP: 2.51
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (CID 174082754) is (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@@H]1C.

What is the InChIKey of (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is MPGDPYLVXVUYJS-NLLAKFIHSA-N. The full InChI is InChI=1S/C35H54N6O6/c1-20(2)25-21(3)19-41(32(46)28(34(4,5)6)39-33(47)40-35(7,8)9)26(25)30(44)38-24(17-23-15-16-36-29(23)43)27(42)31(45)37-18-22-13-11-10-12-14-22/h10-14,20-21,23-26,28H,15-19H2,1-9H3,(H,36,43)(H,37,45)(H,38,44)(H2,39,40,47)/t21-,23-,24-,25-,26-,28+/m0/s1.

What are the key properties of (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 654.85 g/mol, XLogP of 2.51, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174082754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).