[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid

C39H45N7O8 — CID 123335880

IUPAC[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(CN(C(=O)O)C3CCOCC3)cc2)no1
InChIInChI=1S/C39H45N7O8/c1-37(2,3)52-35(49)46(36(50)53-38(4,5)6)33-32(43-29(21-42-33)26-13-16-41-31(19-26)39(7,8)23-40)30-20-28(44-54-30)25-11-9-24(10-12-25)22-45(34(47)48)27-14-17-51-18-15-27/h9-13,16,19-21,27H,14-15,17-18,22H2,1-8H3,(H,47,48)
InChIKeyHAVDPEJJOMEQID-UHFFFAOYSA-N
MW739.83 g/mol
LogP8.00
Rot. Bonds8

About [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid

[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid (PubChem CID 123335880) has the molecular formula C39H45N7O8 and a molecular weight of 739.83 g/mol. Its IUPAC name is [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid.

Molecular Properties

Compound Name[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid
PubChem CID123335880
Molecular FormulaC39H45N7O8
Molecular Weight739.83 g/mol
Exact Mass739.33
IUPAC Name[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(CN(C(=O)O)C3CCOCC3)cc2)no1
InChIInChI=1S/C39H45N7O8/c1-37(2,3)52-35(49)46(36(50)53-38(4,5)6)33-32(43-29(21-42-33)26-13-16-41-31(19-26)39(7,8)23-40)30-20-28(44-54-30)25-11-9-24(10-12-25)22-45(34(47)48)27-14-17-51-18-15-27/h9-13,16,19-21,27H,14-15,17-18,22H2,1-8H3,(H,47,48)
InChIKeyHAVDPEJJOMEQID-UHFFFAOYSA-N
XLogP8.00
TPSA194.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.83
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid?
The IUPAC name of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid (CID 123335880) is [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid.
What is the SMILES notation for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid?
The canonical SMILES for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(CN(C(=O)O)C3CCOCC3)cc2)no1.
What is the InChIKey of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid?
The InChIKey is HAVDPEJJOMEQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N7O8/c1-37(2,3)52-35(49)46(36(50)53-38(4,5)6)33-32(43-29(21-42-33)26-13-16-41-31(19-26)39(7,8)23-40)30-20-28(44-54-30)25-11-9-24(10-12-25)22-45(34(47)48)27-14-17-51-18-15-27/h9-13,16,19-21,27H,14-15,17-18,22H2,1-8H3,(H,47,48).
What are the key properties of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid?
[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid has a molecular weight of 739.83 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl-(oxan-4-yl)carbamic acid is sourced from PubChem (CID 123335880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).