(2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C43H44ClN3O7 — CID 158875774

About (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

(2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 158875774) has the molecular formula C43H44ClN3O7 and a molecular weight of 750.29 g/mol. Its IUPAC name is (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• PubChem CID: 158875774
• Molecular Formula: C43H44ClN3O7
• Molecular Weight: 750.29 g/mol
• Exact Mass: 749.29
• IUPAC Name: (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CC[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)[C@@H](O)C[C@H]3N)c1C
• InChI: InChI=1S/C43H44ClN3O7/c1-24-29(6-4-8-32(24)33-9-5-7-31(25(33)2)27-10-11-34-35(15-27)38(49)17-37(34)45)22-54-40-18-39(53-21-26-14-30(41(46)50)20-47-19-26)28(16-36(40)44)12-13-43(3,23-48)42(51)52/h4-11,14-16,18-20,37-38,48-49H,12-13,17,21-23,45H2,1-3H3,(H2,46,50)(H,51,52)/t37-,38+,43+/m1/s1
• InChIKey: JCKJVIUDVJTOSU-RPFPBRBHSA-N
• XLogP: 7.40
• TPSA: 178.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.29
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The IUPAC name of (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 158875774) is (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

What is the SMILES notation for (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The canonical SMILES for (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is Cc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CC[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)[C@@H](O)C[C@H]3N)c1C.

What is the InChIKey of (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The InChIKey is JCKJVIUDVJTOSU-RPFPBRBHSA-N. The full InChI is InChI=1S/C43H44ClN3O7/c1-24-29(6-4-8-32(24)33-9-5-7-31(25(33)2)27-10-11-34-35(15-27)38(49)17-37(34)45)22-54-40-18-39(53-21-26-14-30(41(46)50)20-47-19-26)28(16-36(40)44)12-13-43(3,23-48)42(51)52/h4-11,14-16,18-20,37-38,48-49H,12-13,17,21-23,45H2,1-3H3,(H2,46,50)(H,51,52)/t37-,38+,43+/m1/s1.

What are the key properties of (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

(2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 750.29 g/mol, XLogP of 7.40, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[[3-[3-[(1R,3S)-1-amino-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-carbamoyl-3-pyridinyl)methoxy]-5-chlorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 158875774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).