(2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

C32H46N4O5 — CID 174354226

About (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 174354226) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 174354226
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N[C@H](C(=O)N1C[C@H](C)[C@H](C(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H46N4O5/c1-8-24(37)35-28(32(5,6)7)31(41)36-18-20(4)25(19(2)3)26(36)29(39)34-23(16-21-14-15-21)27(38)30(40)33-17-22-12-10-9-11-13-22/h8-13,19-21,23,25-26,28H,1,14-18H2,2-7H3,(H,33,40)(H,34,39)(H,35,37)/t20-,23?,25-,26-,28+/m0/s1
• InChIKey: IVHOJLSYABFARS-YKEQMGPRSA-N
• XLogP: 2.99
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (CID 174354226) is (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is C=CC(=O)N[C@H](C(=O)N1C[C@H](C)[C@H](C(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCc1ccccc1)C(C)(C)C.

What is the InChIKey of (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is IVHOJLSYABFARS-YKEQMGPRSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-8-24(37)35-28(32(5,6)7)31(41)36-18-20(4)25(19(2)3)26(36)29(39)34-23(16-21-14-15-21)27(38)30(40)33-17-22-12-10-9-11-13-22/h8-13,19-21,23,25-26,28H,1,14-18H2,2-7H3,(H,33,40)(H,34,39)(H,35,37)/t20-,23?,25-,26-,28+/m0/s1.

What are the key properties of (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 566.74 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-N-[4-(benzylamino)-1-cyclopropyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174354226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).