(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

C48H49ClN6O8 — CID 135361540

IUPAC(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(N(CCO)C(=O)OC(C)(C)C)c3c2)c1C
InChIInChI=1S/C48H49ClN6O8/c1-29-34(27-62-44-20-43(61-26-32-16-31(21-50)22-51-23-32)35(18-41(44)49)24-52-25-36(57)19-45(58)59)8-6-10-38(29)39-11-7-9-37(30(39)2)33-12-13-42-40(17-33)46(54-28-53-42)55(14-15-56)47(60)63-48(3,4)5/h6-13,16-18,20,22-23,28,36,52,56-57H,14-15,19,24-27H2,1-5H3,(H,58,59)/t36-/m0/s1
InChIKeyKJKNLYPBYZNSIC-BHVANESWSA-N
MW873.41 g/mol
LogP8.32
Rot. Bonds17

About (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361540) has the molecular formula C48H49ClN6O8 and a molecular weight of 873.41 g/mol. Its IUPAC name is (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
PubChem CID135361540
Molecular FormulaC48H49ClN6O8
Molecular Weight873.41 g/mol
Exact Mass872.33
IUPAC Name(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(N(CCO)C(=O)OC(C)(C)C)c3c2)c1C
InChIInChI=1S/C48H49ClN6O8/c1-29-34(27-62-44-20-43(61-26-32-16-31(21-50)22-51-23-32)35(18-41(44)49)24-52-25-36(57)19-45(58)59)8-6-10-38(29)39-11-7-9-37(30(39)2)33-12-13-42-40(17-33)46(54-28-53-42)55(14-15-56)47(60)63-48(3,4)5/h6-13,16-18,20,22-23,28,36,52,56-57H,14-15,19,24-27H2,1-5H3,(H,58,59)/t36-/m0/s1
InChIKeyKJKNLYPBYZNSIC-BHVANESWSA-N
XLogP8.32
TPSA200.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.41
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 135361540) is (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(N(CCO)C(=O)OC(C)(C)C)c3c2)c1C.
What is the InChIKey of (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is KJKNLYPBYZNSIC-BHVANESWSA-N. The full InChI is InChI=1S/C48H49ClN6O8/c1-29-34(27-62-44-20-43(61-26-32-16-31(21-50)22-51-23-32)35(18-41(44)49)24-52-25-36(57)19-45(58)59)8-6-10-38(29)39-11-7-9-37(30(39)2)33-12-13-42-40(17-33)46(54-28-53-42)55(14-15-56)47(60)63-48(3,4)5/h6-13,16-18,20,22-23,28,36,52,56-57H,14-15,19,24-27H2,1-5H3,(H,58,59)/t36-/m0/s1.
What are the key properties of (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?
(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 873.41 g/mol, XLogP of 8.32, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).