4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

C43H41ClN6O6 — CID 135361730

IUPAC4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCC(O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C
InChIInChI=1S/C43H41ClN6O6/c1-26-31(5-3-7-35(26)36-8-4-6-34(27(36)2)30-9-10-39-37(14-30)43(48-11-12-51)50-25-49-39)24-56-41-17-40(55-23-29-13-28(18-45)19-46-20-29)32(15-38(41)44)21-47-22-33(52)16-42(53)54/h3-10,13-15,17,19-20,25,33,47,51-52H,11-12,16,21-24H2,1-2H3,(H,53,54)(H,48,49,50)
InChIKeyVXMGZXLABFTBGW-UHFFFAOYSA-N
MW773.29 g/mol
LogP6.99
Rot. Bonds17

About 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361730) has the molecular formula C43H41ClN6O6 and a molecular weight of 773.29 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
PubChem CID135361730
Molecular FormulaC43H41ClN6O6
Molecular Weight773.29 g/mol
Exact Mass772.28
IUPAC Name4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCC(O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C
InChIInChI=1S/C43H41ClN6O6/c1-26-31(5-3-7-35(26)36-8-4-6-34(27(36)2)30-9-10-39-37(14-30)43(48-11-12-51)50-25-49-39)24-56-41-17-40(55-23-29-13-28(18-45)19-46-20-29)32(15-38(41)44)21-47-22-33(52)16-42(53)54/h3-10,13-15,17,19-20,25,33,47,51-52H,11-12,16,21-24H2,1-2H3,(H,53,54)(H,48,49,50)
InChIKeyVXMGZXLABFTBGW-UHFFFAOYSA-N
XLogP6.99
TPSA182.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.29
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)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 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 135361730) is 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCC(O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C.
What is the InChIKey of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is VXMGZXLABFTBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClN6O6/c1-26-31(5-3-7-35(26)36-8-4-6-34(27(36)2)30-9-10-39-37(14-30)43(48-11-12-51)50-25-49-39)24-56-41-17-40(55-23-29-13-28(18-45)19-46-20-29)32(15-38(41)44)21-47-22-33(52)16-42(53)54/h3-10,13-15,17,19-20,25,33,47,51-52H,11-12,16,21-24H2,1-2H3,(H,53,54)(H,48,49,50).
What are the key properties of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?
4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 773.29 g/mol, XLogP of 6.99, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).