3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile

C51H53N5O4S2 — CID 160867795

IUPAC3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile
SMILESC#Cc1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)c3cc(C(=O)Cc4cc(C(C)(C)C)cc(CC(=O)c5cccc(C#N)c5)c4SCCN)ncn3)c2SCCN)c1
InChIInChI=1S/C51H53N5O4S2/c1-8-32-11-9-13-34(19-32)44(57)25-36-21-40(50(2,3)4)23-38(48(36)61-17-15-52)27-46(59)42-29-43(56-31-55-42)47(60)28-39-24-41(51(5,6)7)22-37(49(39)62-18-16-53)26-45(58)35-14-10-12-33(20-35)30-54/h1,9-14,19-24,29,31H,15-18,25-28,52-53H2,2-7H3
InChIKeyQZQGJNSRMGAAEN-UHFFFAOYSA-N
MW864.15 g/mol
LogP8.73
Rot. Bonds18

About 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile

3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile (PubChem CID 160867795) has the molecular formula C51H53N5O4S2 and a molecular weight of 864.15 g/mol. Its IUPAC name is 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile
PubChem CID160867795
Molecular FormulaC51H53N5O4S2
Molecular Weight864.15 g/mol
Exact Mass863.35
IUPAC Name3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile
SMILESC#Cc1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)c3cc(C(=O)Cc4cc(C(C)(C)C)cc(CC(=O)c5cccc(C#N)c5)c4SCCN)ncn3)c2SCCN)c1
InChIInChI=1S/C51H53N5O4S2/c1-8-32-11-9-13-34(19-32)44(57)25-36-21-40(50(2,3)4)23-38(48(36)61-17-15-52)27-46(59)42-29-43(56-31-55-42)47(60)28-39-24-41(51(5,6)7)22-37(49(39)62-18-16-53)26-45(58)35-14-10-12-33(20-35)30-54/h1,9-14,19-24,29,31H,15-18,25-28,52-53H2,2-7H3
InChIKeyQZQGJNSRMGAAEN-UHFFFAOYSA-N
XLogP8.73
TPSA169.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.15
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile?
The IUPAC name of 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile (CID 160867795) is 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile.
What is the SMILES notation for 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile?
The canonical SMILES for 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile is C#Cc1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)c3cc(C(=O)Cc4cc(C(C)(C)C)cc(CC(=O)c5cccc(C#N)c5)c4SCCN)ncn3)c2SCCN)c1.
What is the InChIKey of 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile?
The InChIKey is QZQGJNSRMGAAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N5O4S2/c1-8-32-11-9-13-34(19-32)44(57)25-36-21-40(50(2,3)4)23-38(48(36)61-17-15-52)27-46(59)42-29-43(56-31-55-42)47(60)28-39-24-41(51(5,6)7)22-37(49(39)62-18-16-53)26-45(58)35-14-10-12-33(20-35)30-54/h1,9-14,19-24,29,31H,15-18,25-28,52-53H2,2-7H3.
What are the key properties of 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile?
3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile has a molecular weight of 864.15 g/mol, XLogP of 8.73, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-aminoethylsulfanyl)-3-[2-[6-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[2-(3-ethynylphenyl)-2-oxoethyl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-5-tert-butylphenyl]acetyl]benzonitrile is sourced from PubChem (CID 160867795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).