(3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C31H31F2N5O5 — CID 166936398

About (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

(3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166936398) has the molecular formula C31H31F2N5O5 and a molecular weight of 591.62 g/mol. Its IUPAC name is (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166936398
• Molecular Formula: C31H31F2N5O5
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.23
• IUPAC Name: (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)c1cc3ccccc3[nH]1)CC2(F)F
• InChI: InChI=1S/C31H31F2N5O5/c32-31(33)16-30(31)14-24(38(17-30)29(43)23-12-19-8-4-5-9-21(19)36-23)27(41)37-22(13-20-10-11-34-26(20)40)25(39)28(42)35-15-18-6-2-1-3-7-18/h1-9,12,20,22,24,36H,10-11,13-17H2,(H,34,40)(H,35,42)(H,37,41)/t20-,22?,24-,30-/m0/s1
• InChIKey: DGUDCPMJTWCPLU-GLLCWUFISA-N
• XLogP: 2.30
• TPSA: 140.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 166936398) is (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is O=C(NCc1ccccc1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)c1cc3ccccc3[nH]1)CC2(F)F.

What is the InChIKey of (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is DGUDCPMJTWCPLU-GLLCWUFISA-N. The full InChI is InChI=1S/C31H31F2N5O5/c32-31(33)16-30(31)14-24(38(17-30)29(43)23-12-19-8-4-5-9-21(19)36-23)27(41)37-22(13-20-10-11-34-26(20)40)25(39)28(42)35-15-18-6-2-1-3-7-18/h1-9,12,20,22,24,36H,10-11,13-17H2,(H,34,40)(H,35,42)(H,37,41)/t20-,22?,24-,30-/m0/s1.

What are the key properties of (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

(3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 591.62 g/mol, XLogP of 2.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 166936398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).