(2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

C29H49NO9 — CID 22865827

About (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

(2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (PubChem CID 22865827) has the molecular formula C29H49NO9 and a molecular weight of 555.71 g/mol. Its IUPAC name is (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• PubChem CID: 22865827
• Molecular Formula: C29H49NO9
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.34
• IUPAC Name: (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• SMILES: COCCOCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C29H49NO9/c1-19(2)22(16-21-9-10-25(36-8)26(17-21)38-14-13-37-12-11-35-7)18-23(24(31)15-20(3)27(32)33)30-28(34)39-29(4,5)6/h9-10,17,19-20,22-24,31H,11-16,18H2,1-8H3,(H,30,34)(H,32,33)/t20-,22+,23+,24+/m1/s1
• InChIKey: VPYLHDBJHLZOQJ-KAMZKSLDSA-N
• XLogP: 4.31
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The IUPAC name of (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (CID 22865827) is (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

What is the SMILES notation for (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The canonical SMILES for (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is COCCOCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)ccc1OC.

What is the InChIKey of (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The InChIKey is VPYLHDBJHLZOQJ-KAMZKSLDSA-N. The full InChI is InChI=1S/C29H49NO9/c1-19(2)22(16-21-9-10-25(36-8)26(17-21)38-14-13-37-12-11-35-7)18-23(24(31)15-20(3)27(32)33)30-28(34)39-29(4,5)6/h9-10,17,19-20,22-24,31H,11-16,18H2,1-8H3,(H,30,34)(H,32,33)/t20-,22+,23+,24+/m1/s1.

What are the key properties of (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

(2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid has a molecular weight of 555.71 g/mol, XLogP of 4.31, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is sourced from PubChem (CID 22865827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).