8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide

C46H55F6N7O7 — CID 147504226

IUPAC8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(N)=O)c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1
InChIInChI=1S/C46H55F6N7O7/c47-45(48,49)31-15-27(19-33(60)7-3-1-5-9-41(53)54)43(65-35-11-13-56-24-35)29(17-31)21-39(62)37-23-38(59-26-58-37)40(63)22-30-18-32(46(50,51)52)16-28(44(30)66-36-12-14-57-25-36)20-34(61)8-4-2-6-10-42(55)64/h15-18,23,26,35-36,56-57H,1-14,19-22,24-25H2,(H3,53,54)(H2,55,64)/t35-,36-/m0/s1
InChIKeyFIACHFOTNIAHNI-ZPGRZCPFSA-N
MW931.98 g/mol
LogP6.39
Rot. Bonds26

About 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide

8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide (PubChem CID 147504226) has the molecular formula C46H55F6N7O7 and a molecular weight of 931.98 g/mol. Its IUPAC name is 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide.

Molecular Properties

Compound Name8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide
PubChem CID147504226
Molecular FormulaC46H55F6N7O7
Molecular Weight931.98 g/mol
Exact Mass931.41
IUPAC Name8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(N)=O)c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1
InChIInChI=1S/C46H55F6N7O7/c47-45(48,49)31-15-27(19-33(60)7-3-1-5-9-41(53)54)43(65-35-11-13-56-24-35)29(17-31)21-39(62)37-23-38(59-26-58-37)40(63)22-30-18-32(46(50,51)52)16-28(44(30)66-36-12-14-57-25-36)20-34(61)8-4-2-6-10-42(55)64/h15-18,23,26,35-36,56-57H,1-14,19-22,24-25H2,(H3,53,54)(H2,55,64)/t35-,36-/m0/s1
InChIKeyFIACHFOTNIAHNI-ZPGRZCPFSA-N
XLogP6.39
TPSA229.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.98
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide with MolForge

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Related Compounds

Brilacidin
CID 25023695
Brilacidin Tetrahydrochloride
CID 45275360
4,6-Pyrimidinedicarboxamide, N4,N6-bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-, hydrochloride (1:4)
CID 129631716
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 20824235
4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide
CID 20824240
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 25233639
Pmx30063; pmx-30063; pmx 30063
CID 75108404
6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 89432424
6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 89493098
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
CID 90334215
6-(2-Oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 90390177
4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 90809618

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide?
The IUPAC name of 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide (CID 147504226) is 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide.
What is the SMILES notation for 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide?
The canonical SMILES for 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide is [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(N)=O)c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1.
What is the InChIKey of 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide?
The InChIKey is FIACHFOTNIAHNI-ZPGRZCPFSA-N. The full InChI is InChI=1S/C46H55F6N7O7/c47-45(48,49)31-15-27(19-33(60)7-3-1-5-9-41(53)54)43(65-35-11-13-56-24-35)29(17-31)21-39(62)37-23-38(59-26-58-37)40(63)22-30-18-32(46(50,51)52)16-28(44(30)66-36-12-14-57-25-36)20-34(61)8-4-2-6-10-42(55)64/h15-18,23,26,35-36,56-57H,1-14,19-22,24-25H2,(H3,53,54)(H2,55,64)/t35-,36-/m0/s1.
What are the key properties of 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide?
8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide has a molecular weight of 931.98 g/mol, XLogP of 6.39, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanamide is sourced from PubChem (CID 147504226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).