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

C35H44F5N5O5 — CID 154618468

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)cc2)C2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C35H44F5N5O5/c1-5-28(46)42-29(32(48)45-18-16-44(3)17-19-45)21(2)23-6-11-27(26(36)20-23)41-31(47)30(22-12-14-34(37,38)15-13-22)43-33(49)35(39,40)24-7-9-25(50-4)10-8-24/h6-11,20-22,29-30H,5,12-19H2,1-4H3,(H,41,47)(H,42,46)(H,43,49)/t21-,29+,30-/m0/s1
InChIKeyJFFNCIZTBORNDT-HWNGMCCRSA-N
MW709.76 g/mol
LogP4.65
Rot. Bonds12

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

N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 154618468) has the molecular formula C35H44F5N5O5 and a molecular weight of 709.76 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID154618468
Molecular FormulaC35H44F5N5O5
Molecular Weight709.76 g/mol
Exact Mass709.33
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)cc2)C2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C35H44F5N5O5/c1-5-28(46)42-29(32(48)45-18-16-44(3)17-19-45)21(2)23-6-11-27(26(36)20-23)41-31(47)30(22-12-14-34(37,38)15-13-22)43-33(49)35(39,40)24-7-9-25(50-4)10-8-24/h6-11,20-22,29-30H,5,12-19H2,1-4H3,(H,41,47)(H,42,46)(H,43,49)/t21-,29+,30-/m0/s1
InChIKeyJFFNCIZTBORNDT-HWNGMCCRSA-N
XLogP4.65
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.76
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 154618468) is N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)cc2)C2CCC(F)(F)CC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is JFFNCIZTBORNDT-HWNGMCCRSA-N. The full InChI is InChI=1S/C35H44F5N5O5/c1-5-28(46)42-29(32(48)45-18-16-44(3)17-19-45)21(2)23-6-11-27(26(36)20-23)41-31(47)30(22-12-14-34(37,38)15-13-22)43-33(49)35(39,40)24-7-9-25(50-4)10-8-24/h6-11,20-22,29-30H,5,12-19H2,1-4H3,(H,41,47)(H,42,46)(H,43,49)/t21-,29+,30-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 709.76 g/mol, XLogP of 4.65, 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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 154618468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).