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

IUPACN-[(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
SMILESCCC(=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
InChIInChI=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
InChIKeyOFGNZGRVAGJUDR-OGZQLISNSA-N
MW673.78 g/mol
LogP4.40
Rot. Bonds12

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 NameN-[(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 CID155047054
Molecular FormulaC35H46F3N5O5
Molecular Weight673.78 g/mol
Exact Mass673.35
IUPAC NameN-[(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
SMILESCCC(=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
InChIInChI=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
InChIKeyOFGNZGRVAGJUDR-OGZQLISNSA-N
XLogP4.40
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.78
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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).