[(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid

C28H40N2O7 — CID 68576403

About [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid

[(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid (PubChem CID 68576403) has the molecular formula C28H40N2O7 and a molecular weight of 516.64 g/mol. Its IUPAC name is [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid
• PubChem CID: 68576403
• Molecular Formula: C28H40N2O7
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.28
• IUPAC Name: [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)[C@@H](O)CNC(=O)c2ccccc2)C(C)C)ccc1OC
• InChI: InChI=1S/C28H40N2O7/c1-19(2)22(15-20-11-12-25(36-4)26(16-20)37-14-8-13-35-3)17-23(30-28(33)34)24(31)18-29-27(32)21-9-6-5-7-10-21/h5-7,9-12,16,19,22-24,30-31H,8,13-15,17-18H2,1-4H3,(H,29,32)(H,33,34)/t22-,23-,24-/m0/s1
• InChIKey: ULICHBOTDFGIMX-HJOGWXRNSA-N
• XLogP: 3.74
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid?

The IUPAC name of [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid (CID 68576403) is [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid.

What is the SMILES notation for [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid?

The canonical SMILES for [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)[C@@H](O)CNC(=O)c2ccccc2)C(C)C)ccc1OC.

What is the InChIKey of [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid?

The InChIKey is ULICHBOTDFGIMX-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H40N2O7/c1-19(2)22(15-20-11-12-25(36-4)26(16-20)37-14-8-13-35-3)17-23(30-28(33)34)24(31)18-29-27(32)21-9-6-5-7-10-21/h5-7,9-12,16,19,22-24,30-31H,8,13-15,17-18H2,1-4H3,(H,29,32)(H,33,34)/t22-,23-,24-/m0/s1.

What are the key properties of [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid?

[(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid has a molecular weight of 516.64 g/mol, XLogP of 3.74, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid is sourced from PubChem (CID 68576403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).