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-oxooctanimidamide

C46H56F6N8O6 — CID 158939476

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-oxooctanimidamide
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)CCCCC/C(N)=N/[H])c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1
InChIInChI=1S/C46H56F6N8O6/c47-45(48,49)31-15-27(19-33(61)7-3-1-5-9-41(53)54)43(65-35-11-13-57-24-35)29(17-31)21-39(63)37-23-38(60-26-59-37)40(64)22-30-18-32(46(50,51)52)16-28(44(30)66-36-12-14-58-25-36)20-34(62)8-4-2-6-10-42(55)56/h15-18,23,26,35-36,57-58H,1-14,19-22,24-25H2,(H3,53,54)(H3,55,56)/t35-,36-/m0/s1
InChIKeyJKBJUFYEPOPFCM-ZPGRZCPFSA-N
MW930.99 g/mol
LogP6.84
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-oxooctanimidamide

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-oxooctanimidamide (PubChem CID 158939476) has the molecular formula C46H56F6N8O6 and a molecular weight of 930.99 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-oxooctanimidamide.

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-oxooctanimidamide
PubChem CID158939476
Molecular FormulaC46H56F6N8O6
Molecular Weight930.99 g/mol
Exact Mass930.42
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-oxooctanimidamide
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)CCCCC/C(N)=N/[H])c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1
InChIInChI=1S/C46H56F6N8O6/c47-45(48,49)31-15-27(19-33(61)7-3-1-5-9-41(53)54)43(65-35-11-13-57-24-35)29(17-31)21-39(63)37-23-38(60-26-59-37)40(64)22-30-18-32(46(50,51)52)16-28(44(30)66-36-12-14-58-25-36)20-34(62)8-4-2-6-10-42(55)56/h15-18,23,26,35-36,57-58H,1-14,19-22,24-25H2,(H3,53,54)(H3,55,56)/t35-,36-/m0/s1
InChIKeyJKBJUFYEPOPFCM-ZPGRZCPFSA-N
XLogP6.84
TPSA236.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500930.99
LogP ≤ 56.84
H-Bond Donors ≤ 56
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-oxooctanimidamide with MolForge

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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-oxooctanimidamide?
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-oxooctanimidamide (CID 158939476) 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-oxooctanimidamide.
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-oxooctanimidamide?
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-oxooctanimidamide 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)CCCCC/C(N)=N/[H])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-oxooctanimidamide?
The InChIKey is JKBJUFYEPOPFCM-ZPGRZCPFSA-N. The full InChI is InChI=1S/C46H56F6N8O6/c47-45(48,49)31-15-27(19-33(61)7-3-1-5-9-41(53)54)43(65-35-11-13-57-24-35)29(17-31)21-39(63)37-23-38(60-26-59-37)40(64)22-30-18-32(46(50,51)52)16-28(44(30)66-36-12-14-58-25-36)20-34(62)8-4-2-6-10-42(55)56/h15-18,23,26,35-36,57-58H,1-14,19-22,24-25H2,(H3,53,54)(H3,55,56)/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-oxooctanimidamide?
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-oxooctanimidamide has a molecular weight of 930.99 g/mol, XLogP of 6.84, 26 rotatable bonds, 6 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-oxooctanimidamide is sourced from PubChem (CID 158939476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).