(2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C35H35Cl3N6O8 — CID 162377278

About (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 162377278) has the molecular formula C35H35Cl3N6O8 and a molecular weight of 774.06 g/mol. Its IUPAC name is (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 162377278
• Molecular Formula: C35H35Cl3N6O8
• Molecular Weight: 774.06 g/mol
• Exact Mass: 772.16
• IUPAC Name: (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN[C@@](C)(CO)C(=O)O)cn4)c3Cl)c2Cl)c(Cl)cc1CN[C@@](C)(CO)C(=O)O
• InChI: InChI=1S/C35H35Cl3N6O8/c1-18-20(15-41-35(3,17-46)33(51)52)12-23(36)29(42-18)31(48)44-25-9-5-7-22(28(25)38)21-6-4-8-24(27(21)37)43-30(47)26-11-10-19(13-39-26)14-40-34(2,16-45)32(49)50/h4-13,40-41,45-46H,14-17H2,1-3H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t34-,35-/m0/s1
• InChIKey: SHBPIHRXWNBUOY-PXLJZGITSA-N
• XLogP: 4.77
• TPSA: 223.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.06
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 162377278) is (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN[C@@](C)(CO)C(=O)O)cn4)c3Cl)c2Cl)c(Cl)cc1CN[C@@](C)(CO)C(=O)O.

What is the InChIKey of (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is SHBPIHRXWNBUOY-PXLJZGITSA-N. The full InChI is InChI=1S/C35H35Cl3N6O8/c1-18-20(15-41-35(3,17-46)33(51)52)12-23(36)29(42-18)31(48)44-25-9-5-7-22(28(25)38)21-6-4-8-24(27(21)37)43-30(47)26-11-10-19(13-39-26)14-40-34(2,16-45)32(49)50/h4-13,40-41,45-46H,14-17H2,1-3H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t34-,35-/m0/s1.

What are the key properties of (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 774.06 g/mol, XLogP of 4.77, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 162377278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).