(2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

C39H35F2N3O6 — CID 146615013

IUPAC(2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc4[nH]c(Cc5ccccc5)cc4c3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C39H35F2N3O6/c1-4-50-21-23-16-32(48-2)34(33(17-23)49-3)27-13-12-24(26-11-8-14-42-37(26)27)18-31(39(46)47)44-38(45)35-29(40)20-30-28(36(35)41)19-25(43-30)15-22-9-6-5-7-10-22/h5-14,16-17,19-20,31,43H,4,15,18,21H2,1-3H3,(H,44,45)(H,46,47)/t31-/m0/s1
InChIKeyJUBKGFYCFZSTGK-HKBQPEDESA-N
MW679.72 g/mol
LogP7.23
Rot. Bonds13

About (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

(2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (PubChem CID 146615013) has the molecular formula C39H35F2N3O6 and a molecular weight of 679.72 g/mol. Its IUPAC name is (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
PubChem CID146615013
Molecular FormulaC39H35F2N3O6
Molecular Weight679.72 g/mol
Exact Mass679.25
IUPAC Name(2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc4[nH]c(Cc5ccccc5)cc4c3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C39H35F2N3O6/c1-4-50-21-23-16-32(48-2)34(33(17-23)49-3)27-13-12-24(26-11-8-14-42-37(26)27)18-31(39(46)47)44-38(45)35-29(40)20-30-28(36(35)41)19-25(43-30)15-22-9-6-5-7-10-22/h5-14,16-17,19-20,31,43H,4,15,18,21H2,1-3H3,(H,44,45)(H,46,47)/t31-/m0/s1
InChIKeyJUBKGFYCFZSTGK-HKBQPEDESA-N
XLogP7.23
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (CID 146615013) is (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc4[nH]c(Cc5ccccc5)cc4c3F)C(=O)O)c3cccnc23)c(OC)c1.
What is the InChIKey of (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The InChIKey is JUBKGFYCFZSTGK-HKBQPEDESA-N. The full InChI is InChI=1S/C39H35F2N3O6/c1-4-50-21-23-16-32(48-2)34(33(17-23)49-3)27-13-12-24(26-11-8-14-42-37(26)27)18-31(39(46)47)44-38(45)35-29(40)20-30-28(36(35)41)19-25(43-30)15-22-9-6-5-7-10-22/h5-14,16-17,19-20,31,43H,4,15,18,21H2,1-3H3,(H,44,45)(H,46,47)/t31-/m0/s1.
What are the key properties of (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid has a molecular weight of 679.72 g/mol, XLogP of 7.23, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzyl-4,6-difluoro-1H-indole-5-carbonyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).