(3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid

C45H48ClN5O9 — CID 167160288

About (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 167160288) has the molecular formula C45H48ClN5O9 and a molecular weight of 838.36 g/mol. Its IUPAC name is (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 167160288
• Molecular Formula: C45H48ClN5O9
• Molecular Weight: 838.36 g/mol
• Exact Mass: 837.31
• IUPAC Name: (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid
• SMILES: CNc1cncc(COc2cc(OCc3cccc(-c4cccc(-c5nc6ccc(CNC[C@@H](O)CC(=O)O)cc6o5)c4C)c3C)c(Cl)cc2CNC[C@@H](O)CC(=O)O)c1
• InChI: InChI=1S/C45H48ClN5O9/c1-26-30(25-59-41-17-40(58-24-29-12-32(47-3)21-48-19-29)31(14-38(41)46)20-50-23-34(53)16-44(56)57)6-4-7-35(26)36-8-5-9-37(27(36)2)45-51-39-11-10-28(13-42(39)60-45)18-49-22-33(52)15-43(54)55/h4-14,17,19,21,33-34,47,49-50,52-53H,15-16,18,20,22-25H2,1-3H3,(H,54,55)(H,56,57)/t33-,34-/m0/s1
• InChIKey: DZYUMXKZPPYUKT-HEVIKAOCSA-N
• XLogP: 6.88
• TPSA: 208.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	838.36
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid (CID 167160288) is (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid is CNc1cncc(COc2cc(OCc3cccc(-c4cccc(-c5nc6ccc(CNC[C@@H](O)CC(=O)O)cc6o5)c4C)c3C)c(Cl)cc2CNC[C@@H](O)CC(=O)O)c1.

What is the InChIKey of (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is DZYUMXKZPPYUKT-HEVIKAOCSA-N. The full InChI is InChI=1S/C45H48ClN5O9/c1-26-30(25-59-41-17-40(58-24-29-12-32(47-3)21-48-19-29)31(14-38(41)46)20-50-23-34(53)16-44(56)57)6-4-7-35(26)36-8-5-9-37(27(36)2)45-51-39-11-10-28(13-42(39)60-45)18-49-22-33(52)15-43(54)55/h4-14,17,19,21,33-34,47,49-50,52-53H,15-16,18,20,22-25H2,1-3H3,(H,54,55)(H,56,57)/t33-,34-/m0/s1.

What are the key properties of (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 838.36 g/mol, XLogP of 6.88, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 167160288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).