(2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C39H36F2N6O6 — CID 155038346

IUPAC(2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CNCC(=O)O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C39H36F2N6O6/c1-21-26(27-7-4-9-29(22(27)2)45-36-35-24(11-12-43-36)14-23(18-44-35)17-42-19-34(48)49)6-3-8-28(21)37-46-30-15-25(20-47-13-5-10-31(47)38(50)51)32(53-39(40)41)16-33(30)52-37/h3-4,6-9,11-12,14-16,18,31,39,42H,5,10,13,17,19-20H2,1-2H3,(H,43,45)(H,48,49)(H,50,51)/t31-/m0/s1
InChIKeyUCIKWRYMJALCJO-HKBQPEDESA-N
MW722.75 g/mol
LogP7.29
Rot. Bonds13

About (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038346) has the molecular formula C39H36F2N6O6 and a molecular weight of 722.75 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038346
Molecular FormulaC39H36F2N6O6
Molecular Weight722.75 g/mol
Exact Mass722.27
IUPAC Name(2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CNCC(=O)O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C39H36F2N6O6/c1-21-26(27-7-4-9-29(22(27)2)45-36-35-24(11-12-43-36)14-23(18-44-35)17-42-19-34(48)49)6-3-8-28(21)37-46-30-15-25(20-47-13-5-10-31(47)38(50)51)32(53-39(40)41)16-33(30)52-37/h3-4,6-9,11-12,14-16,18,31,39,42H,5,10,13,17,19-20H2,1-2H3,(H,43,45)(H,48,49)(H,50,51)/t31-/m0/s1
InChIKeyUCIKWRYMJALCJO-HKBQPEDESA-N
XLogP7.29
TPSA162.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.75
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038346) is (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(Nc2nccc3cc(CNCC(=O)O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UCIKWRYMJALCJO-HKBQPEDESA-N. The full InChI is InChI=1S/C39H36F2N6O6/c1-21-26(27-7-4-9-29(22(27)2)45-36-35-24(11-12-43-36)14-23(18-44-35)17-42-19-34(48)49)6-3-8-28(21)37-46-30-15-25(20-47-13-5-10-31(47)38(50)51)32(53-39(40)41)16-33(30)52-37/h3-4,6-9,11-12,14-16,18,31,39,42H,5,10,13,17,19-20H2,1-2H3,(H,43,45)(H,48,49)(H,50,51)/t31-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 722.75 g/mol, XLogP of 7.29, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[3-[[3-[(carboxymethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).