(3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid

C48H47ClN4O8 — CID 135361436

About (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361436) has the molecular formula C48H47ClN4O8 and a molecular weight of 843.38 g/mol. Its IUPAC name is (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361436
• Molecular Formula: C48H47ClN4O8
• Molecular Weight: 843.38 g/mol
• Exact Mass: 842.31
• IUPAC Name: (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3cc(CNC[C@@H](O)CC(=O)O)ccc3c2)c1C
• InChI: InChI=1S/C48H47ClN4O8/c1-29-37(28-61-46-19-45(60-27-33-13-32(20-50)22-51-23-33)38(16-44(46)49)24-53-26-40(55)18-48(58)59)5-3-7-42(29)43-8-4-6-41(30(43)2)36-12-11-34-14-31(9-10-35(34)15-36)21-52-25-39(54)17-47(56)57/h3-16,19,22-23,39-40,52-55H,17-18,21,24-28H2,1-2H3,(H,56,57)(H,58,59)/t39-,40-/m0/s1
• InChIKey: PXLWMKRGEOYZPA-ZAQUEYBZSA-N
• XLogP: 7.72
• TPSA: 194.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.38
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid (CID 135361436) is (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3cc(CNC[C@@H](O)CC(=O)O)ccc3c2)c1C.

What is the InChIKey of (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is PXLWMKRGEOYZPA-ZAQUEYBZSA-N. The full InChI is InChI=1S/C48H47ClN4O8/c1-29-37(28-61-46-19-45(60-27-33-13-32(20-50)22-51-23-33)38(16-44(46)49)24-53-26-40(55)18-48(58)59)5-3-7-42(29)43-8-4-6-41(30(43)2)36-12-11-34-14-31(9-10-35(34)15-36)21-52-25-39(54)17-47(56)57/h3-16,19,22-23,39-40,52-55H,17-18,21,24-28H2,1-2H3,(H,56,57)(H,58,59)/t39-,40-/m0/s1.

What are the key properties of (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 843.38 g/mol, XLogP of 7.72, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).