tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid

C32H53N3O5 — CID 66889116

About tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid

tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid (PubChem CID 66889116) has the molecular formula C32H53N3O5 and a molecular weight of 559.79 g/mol. Its IUPAC name is tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid
• PubChem CID: 66889116
• Molecular Formula: C32H53N3O5
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.40
• IUPAC Name: tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid
• SMILES: COCCCc1cn(C)c2ccc(CC(CC(C(O)CNC(=O)C(C)(C)C)N(C(=O)O)C(C)(C)C)C(C)C)cc12
• InChI: InChI=1S/C32H53N3O5/c1-21(2)24(16-22-13-14-26-25(17-22)23(20-34(26)9)12-11-15-40-10)18-27(35(30(38)39)32(6,7)8)28(36)19-33-29(37)31(3,4)5/h13-14,17,20-21,24,27-28,36H,11-12,15-16,18-19H2,1-10H3,(H,33,37)(H,38,39)
• InChIKey: BCJYTDIPSOXGHP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
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-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid (CID 66889116) is tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid is COCCCc1cn(C)c2ccc(CC(CC(C(O)CNC(=O)C(C)(C)C)N(C(=O)O)C(C)(C)C)C(C)C)cc12.

What is the InChIKey of tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid?

The InChIKey is BCJYTDIPSOXGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O5/c1-21(2)24(16-22-13-14-26-25(17-22)23(20-34(26)9)12-11-15-40-10)18-27(35(30(38)39)32(6,7)8)28(36)19-33-29(37)31(3,4)5/h13-14,17,20-21,24,27-28,36H,11-12,15-16,18-19H2,1-10H3,(H,33,37)(H,38,39).

What are the key properties of tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid?

tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid has a molecular weight of 559.79 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid is sourced from PubChem (CID 66889116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).