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

C33H29ClFN3O5 — CID 134164932

IUPAC(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(F)c(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)c1
InChIInChI=1S/C33H29ClFN3O5/c1-19-5-7-28(35)26(9-19)23-3-2-4-25-24(23)6-8-30(25)43-32-12-31(42-18-21-10-20(13-36)14-37-15-21)22(11-27(32)34)16-38-29(17-39)33(40)41/h2-5,7,9-12,14-15,29-30,38-39H,6,8,16-18H2,1H3,(H,40,41)/t29-,30-/m0/s1
InChIKeyRISUAASZNDQIKV-KYJUHHDHSA-N
MW602.06 g/mol
LogP5.90
Rot. Bonds11

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

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134164932) has the molecular formula C33H29ClFN3O5 and a molecular weight of 602.06 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID134164932
Molecular FormulaC33H29ClFN3O5
Molecular Weight602.06 g/mol
Exact Mass601.18
IUPAC Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(F)c(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)c1
InChIInChI=1S/C33H29ClFN3O5/c1-19-5-7-28(35)26(9-19)23-3-2-4-25-24(23)6-8-30(25)43-32-12-31(42-18-21-10-20(13-36)14-37-15-21)22(11-27(32)34)16-38-29(17-39)33(40)41/h2-5,7,9-12,14-15,29-30,38-39H,6,8,16-18H2,1H3,(H,40,41)/t29-,30-/m0/s1
InChIKeyRISUAASZNDQIKV-KYJUHHDHSA-N
XLogP5.90
TPSA124.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.06
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 134164932) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1ccc(F)c(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)c1.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is RISUAASZNDQIKV-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H29ClFN3O5/c1-19-5-7-28(35)26(9-19)23-3-2-4-25-24(23)6-8-30(25)43-32-12-31(42-18-21-10-20(13-36)14-37-15-21)22(11-27(32)34)16-38-29(17-39)33(40)41/h2-5,7,9-12,14-15,29-30,38-39H,6,8,16-18H2,1H3,(H,40,41)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 602.06 g/mol, XLogP of 5.90, 11 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-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134164932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).