N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide

C₃₅H₄₆F₃N₅O₅ — CID 155047054

About N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide (PubChem CID 155047054) has the molecular formula C₃₅H₄₆F₃N₅O₅ and a molecular weight of 673.78 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide
• PubChem CID: 155047054
• Molecular Formula: C₃₅H₄₆F₃N₅O₅
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.35
• IUPAC Name: N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide
• SMILES: CCC(=O)N[C@H](C)[C@@H](C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(OC)c2)C2CCCCC2)c(F)c1
• InChI: InChI=1S/C35H46F3N5O5/c1-5-29(44)39-22(2)30(33(46)43-18-16-42(3)17-19-43)24-14-15-28(27(36)20-24)40-32(45)31(23-10-7-6-8-11-23)41-34(47)35(37,38)25-12-9-13-26(21-25)48-4/h9,12-15,20-23,30-31H,5-8,10-11,16-19H2,1-4H3,(H,39,44)(H,40,45)(H,41,47)/t22-,30-,31+/m1/s1
• InChIKey: OFGNZGRVAGJUDR-OGZQLISNSA-N
• XLogP: 4.40
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide?

The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide (CID 155047054) is N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide.

What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide?

The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide is CCC(=O)N[C@H](C)[C@@H](C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(OC)c2)C2CCCCC2)c(F)c1.

What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide?

The InChIKey is OFGNZGRVAGJUDR-OGZQLISNSA-N. The full InChI is InChI=1S/C35H46F3N5O5/c1-5-29(44)39-22(2)30(33(46)43-18-16-42(3)17-19-43)24-14-15-28(27(36)20-24)40-32(45)31(23-10-7-6-8-11-23)41-34(47)35(37,38)25-12-9-13-26(21-25)48-4/h9,12-15,20-23,30-31H,5-8,10-11,16-19H2,1-4H3,(H,39,44)(H,40,45)(H,41,47)/t22-,30-,31+/m1/s1.

What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide?

N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide has a molecular weight of 673.78 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155047054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155047054 — identifiers, structure, computed properties (public domain)

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