N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C34H49FN8O4 — CID 169160783

About N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 169160783) has the molecular formula C34H49FN8O4 and a molecular weight of 652.82 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 169160783
• Molecular Formula: C34H49FN8O4
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.39
• IUPAC Name: N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)[C@H](C)N)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C34H49FN8O4/c1-6-43-27(13-14-37-43)32(45)40-30(28(22-7-8-22)23-9-10-23)33(46)38-26-12-11-24(17-25(26)35)20(3)29(39-31(44)21(4)36)34(47)42-16-15-41(5)19(2)18-42/h11-14,17,19-23,28-30H,6-10,15-16,18,36H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t19-,20+,21+,29-,30+/m1/s1
• InChIKey: NASBJQQTSLSFBF-ZSEHLUJBSA-N
• XLogP: 2.31
• TPSA: 154.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 169160783) is N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)[C@H](C)N)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is NASBJQQTSLSFBF-ZSEHLUJBSA-N. The full InChI is InChI=1S/C34H49FN8O4/c1-6-43-27(13-14-37-43)32(45)40-30(28(22-7-8-22)23-9-10-23)33(46)38-26-12-11-24(17-25(26)35)20(3)29(39-31(44)21(4)36)34(47)42-16-15-41(5)19(2)18-42/h11-14,17,19-23,28-30H,6-10,15-16,18,36H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t19-,20+,21+,29-,30+/m1/s1.

What are the key properties of N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 652.82 g/mol, XLogP of 2.31, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 169160783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).