(2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C42H53N5O6S — CID 143354185

About (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143354185) has the molecular formula C42H53N5O6S and a molecular weight of 755.98 g/mol. Its IUPAC name is (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143354185
• Molecular Formula: C42H53N5O6S
• Molecular Weight: 755.98 g/mol
• Exact Mass: 755.37
• IUPAC Name: (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(=O)NC2CC2)N(C(=O)[C@H](C2Cc3ccccc3C2)N2C(=O)[C@@H](NC(=O)c3cccs3)C23CCCCC3)C1
• InChI: InChI=1S/C42H53N5O6S/c1-24(2)29-22-32(37(49)44-31(19-25-12-13-25)35(48)39(51)43-30-14-15-30)46(23-29)40(52)34(28-20-26-9-4-5-10-27(26)21-28)47-41(53)36(42(47)16-6-3-7-17-42)45-38(50)33-11-8-18-54-33/h4-5,8-11,18,24-25,28-32,34,36H,3,6-7,12-17,19-23H2,1-2H3,(H,43,51)(H,44,49)(H,45,50)/t29-,31?,32+,34+,36-/m1/s1
• InChIKey: FRQJFDODIRWTKX-QUNRDABXSA-N
• XLogP: 4.18
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.98
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
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 (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143354185) is (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(=O)NC2CC2)N(C(=O)[C@H](C2Cc3ccccc3C2)N2C(=O)[C@@H](NC(=O)c3cccs3)C23CCCCC3)C1.

What is the InChIKey of (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is FRQJFDODIRWTKX-QUNRDABXSA-N. The full InChI is InChI=1S/C42H53N5O6S/c1-24(2)29-22-32(37(49)44-31(19-25-12-13-25)35(48)39(51)43-30-14-15-30)46(23-29)40(52)34(28-20-26-9-4-5-10-27(26)21-28)47-41(53)36(42(47)16-6-3-7-17-42)45-38(50)33-11-8-18-54-33/h4-5,8-11,18,24-25,28-32,34,36H,3,6-7,12-17,19-23H2,1-2H3,(H,43,51)(H,44,49)(H,45,50)/t29-,31?,32+,34+,36-/m1/s1.

What are the key properties of (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 755.98 g/mol, XLogP of 4.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143354185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).