(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C48H62Cl2N6O12 — CID 140933839

About (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 140933839) has the molecular formula C48H62Cl2N6O12 and a molecular weight of 985.96 g/mol. Its IUPAC name is (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 140933839
• Molecular Formula: C48H62Cl2N6O12
• Molecular Weight: 985.96 g/mol
• Exact Mass: 984.38
• IUPAC Name: (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2nc(OCCN3CCOCC3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(COc2nc(OCCN3CCOCC3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C48H62Cl2N6O12/c1-31-33(29-67-47-41(49)21-35(25-51-27-37(57)23-43(59)60)45(53-47)65-19-13-55-9-15-63-16-10-55)5-3-7-39(31)40-8-4-6-34(32(40)2)30-68-48-42(50)22-36(26-52-28-38(58)24-44(61)62)46(54-48)66-20-14-56-11-17-64-18-12-56/h3-8,21-22,37-38,51-52,57-58H,9-20,23-30H2,1-2H3,(H,59,60)(H,61,62)/t37-,38-/m0/s1
• InChIKey: HBVIXKGEMUDOLY-UWXQCODUSA-N
• XLogP: 4.50
• TPSA: 226.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.96
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 140933839) is (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2nc(OCCN3CCOCC3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(COc2nc(OCCN3CCOCC3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)c1C.

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

The InChIKey is HBVIXKGEMUDOLY-UWXQCODUSA-N. The full InChI is InChI=1S/C48H62Cl2N6O12/c1-31-33(29-67-47-41(49)21-35(25-51-27-37(57)23-43(59)60)45(53-47)65-19-13-55-9-15-63-16-10-55)5-3-7-39(31)40-8-4-6-34(32(40)2)30-68-48-42(50)22-36(26-52-28-38(58)24-44(61)62)46(54-48)66-20-14-56-11-17-64-18-12-56/h3-8,21-22,37-38,51-52,57-58H,9-20,23-30H2,1-2H3,(H,59,60)(H,61,62)/t37-,38-/m0/s1.

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

(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 985.96 g/mol, XLogP of 4.50, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 140933839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).