(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C33H32Cl3N5O9 — CID 162377309

About (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 162377309) has the molecular formula C33H32Cl3N5O9 and a molecular weight of 749.00 g/mol. Its IUPAC name is (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 162377309
• Molecular Formula: C33H32Cl3N5O9
• Molecular Weight: 749.00 g/mol
• Exact Mass: 747.13
• IUPAC Name: (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
• SMILES: COc1nc(COc2cccc(-c3cccc(NC(=O)c4ccc(CN[C@@H](CO)C(=O)O)cn4)c3Cl)c2Cl)c(Cl)cc1CN[C@@H](CO)C(=O)O
• InChI: InChI=1S/C33H32Cl3N5O9/c1-49-31-18(13-39-25(15-43)33(47)48)10-21(34)26(41-31)16-50-27-7-3-5-20(29(27)36)19-4-2-6-22(28(19)35)40-30(44)23-9-8-17(11-37-23)12-38-24(14-42)32(45)46/h2-11,24-25,38-39,42-43H,12-16H2,1H3,(H,40,44)(H,45,46)(H,47,48)/t24-,25-/m0/s1
• InChIKey: ANIODOVBWBEPMT-DQEYMECFSA-N
• XLogP: 4.01
• TPSA: 212.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.00
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 162377309) is (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is COc1nc(COc2cccc(-c3cccc(NC(=O)c4ccc(CN[C@@H](CO)C(=O)O)cn4)c3Cl)c2Cl)c(Cl)cc1CN[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is ANIODOVBWBEPMT-DQEYMECFSA-N. The full InChI is InChI=1S/C33H32Cl3N5O9/c1-49-31-18(13-39-25(15-43)33(47)48)10-21(34)26(41-31)16-50-27-7-3-5-20(29(27)36)19-4-2-6-22(28(19)35)40-30(44)23-9-8-17(11-37-23)12-38-24(14-42)32(45)46/h2-11,24-25,38-39,42-43H,12-16H2,1H3,(H,40,44)(H,45,46)(H,47,48)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 749.00 g/mol, XLogP of 4.01, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]methoxy]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 162377309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).