(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid

C34H29ClFN3O6 — CID 134164936

IUPAC(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid
SMILESN#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C34H29ClFN3O6/c35-27-13-22(18-39-29(34(42)43)9-11-33(40)41)31(44-19-21-12-20(15-37)16-38-17-21)14-32(27)45-30-10-8-24-23(5-3-6-26(24)30)25-4-1-2-7-28(25)36/h1-7,12-14,16-17,29-30,39H,8-11,18-19H2,(H,40,41)(H,42,43)/t29-,30-/m0/s1
InChIKeyAMSXNUJHIWQEPT-KYJUHHDHSA-N
MW630.07 g/mol
LogP6.47
Rot. Bonds13

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid (PubChem CID 134164936) has the molecular formula C34H29ClFN3O6 and a molecular weight of 630.07 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid
PubChem CID134164936
Molecular FormulaC34H29ClFN3O6
Molecular Weight630.07 g/mol
Exact Mass629.17
IUPAC Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid
SMILESN#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C34H29ClFN3O6/c35-27-13-22(18-39-29(34(42)43)9-11-33(40)41)31(44-19-21-12-20(15-37)16-38-17-21)14-32(27)45-30-10-8-24-23(5-3-6-26(24)30)25-4-1-2-7-28(25)36/h1-7,12-14,16-17,29-30,39H,8-11,18-19H2,(H,40,41)(H,42,43)/t29-,30-/m0/s1
InChIKeyAMSXNUJHIWQEPT-KYJUHHDHSA-N
XLogP6.47
TPSA141.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.07
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid (CID 134164936) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CCC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid?
The InChIKey is AMSXNUJHIWQEPT-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H29ClFN3O6/c35-27-13-22(18-39-29(34(42)43)9-11-33(40)41)31(44-19-21-12-20(15-37)16-38-17-21)14-32(27)45-30-10-8-24-23(5-3-6-26(24)30)25-4-1-2-7-28(25)36/h1-7,12-14,16-17,29-30,39H,8-11,18-19H2,(H,40,41)(H,42,43)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid?
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid has a molecular weight of 630.07 g/mol, XLogP of 6.47, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanedioic acid is sourced from PubChem (CID 134164936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).