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

C33H35F2N5O6 — CID 166936686

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

(3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166936686) has the molecular formula C33H35F2N5O6 and a molecular weight of 635.67 g/mol. Its IUPAC name is (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166936686
• Molecular Formula: C33H35F2N5O6
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.26
• IUPAC Name: (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12
• InChI: InChI=1S/C33H35F2N5O6/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,23,25,38H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)/t20?,23?,25-,32-/m0/s1
• InChIKey: WNJHJBYZPXZPJC-OTBUZVRSSA-N
• XLogP: 2.70
• TPSA: 149.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
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 (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 166936686) is (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-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-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12.

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

The InChIKey is WNJHJBYZPXZPJC-OTBUZVRSSA-N. The full InChI is InChI=1S/C33H35F2N5O6/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,23,25,38H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)/t20?,23?,25-,32-/m0/s1.

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

(3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 635.67 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 166936686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).