tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid

C31H49N3O5 — CID 69083097

About tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid

tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid (PubChem CID 69083097) has the molecular formula C31H49N3O5 and a molecular weight of 543.75 g/mol. Its IUPAC name is tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid
• PubChem CID: 69083097
• Molecular Formula: C31H49N3O5
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.37
• IUPAC Name: tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid
• SMILES: COCCCC(c1ccc2c(C)[nH]nc2c1)[C@@H](C[C@@H]([C@@H]1C[C@@H](C(C)C)C(=O)O1)N(C(=O)O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C31H49N3O5/c1-18(2)24(23(11-10-14-38-9)21-12-13-22-20(5)32-33-26(22)15-21)16-27(34(30(36)37)31(6,7)8)28-17-25(19(3)4)29(35)39-28/h12-13,15,18-19,23-25,27-28H,10-11,14,16-17H2,1-9H3,(H,32,33)(H,36,37)/t23?,24-,25-,27-,28-/m0/s1
• InChIKey: YWDNQNMDGKJMQS-HLUSVYLYSA-N
• XLogP: 6.78
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid (CID 69083097) is tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid is COCCCC(c1ccc2c(C)[nH]nc2c1)[C@@H](C[C@@H]([C@@H]1C[C@@H](C(C)C)C(=O)O1)N(C(=O)O)C(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid?

The InChIKey is YWDNQNMDGKJMQS-HLUSVYLYSA-N. The full InChI is InChI=1S/C31H49N3O5/c1-18(2)24(23(11-10-14-38-9)21-12-13-22-20(5)32-33-26(22)15-21)16-27(34(30(36)37)31(6,7)8)28-17-25(19(3)4)29(35)39-28/h12-13,15,18-19,23-25,27-28H,10-11,14,16-17H2,1-9H3,(H,32,33)(H,36,37)/t23?,24-,25-,27-,28-/m0/s1.

What are the key properties of tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid?

tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid has a molecular weight of 543.75 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,3S)-7-methoxy-4-(3-methyl-2H-indazol-6-yl)-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamic acid is sourced from PubChem (CID 69083097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).