1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide

C33H46F2N4O3 — CID 11215403

About 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide

1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11215403) has the molecular formula C33H46F2N4O3 and a molecular weight of 584.75 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 11215403
• Molecular Formula: C33H46F2N4O3
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.35
• IUPAC Name: 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)C3CCCN3CC(N)=O)CCCCC2)c1
• InChI: InChI=1S/C33H46F2N4O3/c1-32(2,3)23-9-7-10-24(18-23)33(12-5-4-6-13-33)37-20-29(40)27(17-22-15-25(34)19-26(35)16-22)38-31(42)28-11-8-14-39(28)21-30(36)41/h7,9-10,15-16,18-19,27-29,37,40H,4-6,8,11-14,17,20-21H2,1-3H3,(H2,36,41)(H,38,42)
• InChIKey: RXICAHYCNBIIRZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide (CID 11215403) is 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)C3CCCN3CC(N)=O)CCCCC2)c1.

What is the InChIKey of 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is RXICAHYCNBIIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N4O3/c1-32(2,3)23-9-7-10-24(18-23)33(12-5-4-6-13-33)37-20-29(40)27(17-22-15-25(34)19-26(35)16-22)38-31(42)28-11-8-14-39(28)21-30(36)41/h7,9-10,15-16,18-19,27-29,37,40H,4-6,8,11-14,17,20-21H2,1-3H3,(H2,36,41)(H,38,42).

What are the key properties of 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?

1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 584.75 g/mol, XLogP of 4.05, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11215403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).