3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide

C27H36F2N4O3 — CID 153149474

About 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide

3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide (PubChem CID 153149474) has the molecular formula C27H36F2N4O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide
• PubChem CID: 153149474
• Molecular Formula: C27H36F2N4O3
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide
• SMILES: CCCNC(=O)c1cccc(C(=O)N[C@H](CN[C@@H](C)C(=O)NCC(C)C)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C27H36F2N4O3/c1-5-9-30-26(35)20-7-6-8-21(13-20)27(36)33-24(12-19-10-22(28)14-23(29)11-19)16-31-18(4)25(34)32-15-17(2)3/h6-8,10-11,13-14,17-18,24,31H,5,9,12,15-16H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/t18-,24-/m0/s1
• InChIKey: WAERKZLNIDDODN-UUOWRZLLSA-N
• XLogP: 3.20
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide (CID 153149474) is 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide is CCCNC(=O)c1cccc(C(=O)N[C@H](CN[C@@H](C)C(=O)NCC(C)C)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide?

The InChIKey is WAERKZLNIDDODN-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H36F2N4O3/c1-5-9-30-26(35)20-7-6-8-21(13-20)27(36)33-24(12-19-10-22(28)14-23(29)11-19)16-31-18(4)25(34)32-15-17(2)3/h6-8,10-11,13-14,17-18,24,31H,5,9,12,15-16H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/t18-,24-/m0/s1.

What are the key properties of 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide?

3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 502.61 g/mol, XLogP of 3.20, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-1-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 153149474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).