(3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide

C33H37F2N5O6 — CID 168865280

About (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide

(3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide (PubChem CID 168865280) has the molecular formula C33H37F2N5O6 and a molecular weight of 637.68 g/mol. Its IUPAC name is (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide
• PubChem CID: 168865280
• Molecular Formula: C33H37F2N5O6
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.27
• IUPAC Name: (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3NC(=O)C(C[C@@H]3CCCNC3=O)C(O)C(=O)NCc3ccccc3)CC4(F)F)cc12
• InChI: InChI=1S/C33H37F2N5O6/c1-46-25-11-5-10-23-21(25)14-24(38-23)31(45)40-18-32(17-33(32,34)35)15-26(40)39-29(43)22(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,22,26-27,38,41H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)/t20-,22?,26-,27?,32-/m0/s1
• InChIKey: HBCXPRKRBZDMDY-TXZZRMQUSA-N
• XLogP: 2.70
• TPSA: 152.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide?

The IUPAC name of (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide (CID 168865280) is (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide.

What is the SMILES notation for (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide?

The canonical SMILES for (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide is COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3NC(=O)C(C[C@@H]3CCCNC3=O)C(O)C(=O)NCc3ccccc3)CC4(F)F)cc12.

What is the InChIKey of (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide?

The InChIKey is HBCXPRKRBZDMDY-TXZZRMQUSA-N. The full InChI is InChI=1S/C33H37F2N5O6/c1-46-25-11-5-10-23-21(25)14-24(38-23)31(45)40-18-32(17-33(32,34)35)15-26(40)39-29(43)22(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,22,26-27,38,41H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)/t20-,22?,26-,27?,32-/m0/s1.

What are the key properties of (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide?

(3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide has a molecular weight of 637.68 g/mol, XLogP of 2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide is sourced from PubChem (CID 168865280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).