(2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide

C27H35F2N5O3 — CID 172746078

About (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 172746078) has the molecular formula C27H35F2N5O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 172746078
• Molecular Formula: C27H35F2N5O3
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C2CC1CN(C(=O)c1cc3cc(F)c(F)cc3n1C)C2)C1CCCCC1
• InChI: InChI=1S/C27H35F2N5O3/c1-15(30-2)25(35)31-24(16-7-5-4-6-8-16)27(37)34-18-11-19(34)14-33(13-18)26(36)23-10-17-9-20(28)21(29)12-22(17)32(23)3/h9-10,12,15-16,18-19,24,30H,4-8,11,13-14H2,1-3H3,(H,31,35)/t15-,18?,19?,24-/m0/s1
• InChIKey: JSWKUZRJFQGMHD-NLMAZMDTSA-N
• XLogP: 2.55
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 172746078) is (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C2CC1CN(C(=O)c1cc3cc(F)c(F)cc3n1C)C2)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is JSWKUZRJFQGMHD-NLMAZMDTSA-N. The full InChI is InChI=1S/C27H35F2N5O3/c1-15(30-2)25(35)31-24(16-7-5-4-6-8-16)27(37)34-18-11-19(34)14-33(13-18)26(36)23-10-17-9-20(28)21(29)12-22(17)32(23)3/h9-10,12,15-16,18-19,24,30H,4-8,11,13-14H2,1-3H3,(H,31,35)/t15-,18?,19?,24-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 515.61 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 172746078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).