2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate

C33H46N4O4 — CID 67535608

About 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate

2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate (PubChem CID 67535608) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate
• PubChem CID: 67535608
• Molecular Formula: C33H46N4O4
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.35
• IUPAC Name: 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(NC(=O)OCC(C)C)cc3)C2)c(C)c2ccccc21
• InChI: InChI=1S/C33H46N4O4/c1-23(2)22-41-33(39)35-28-14-12-25(13-15-28)19-27(34)20-31(38)36-16-7-9-26(21-36)32-24(3)29-10-5-6-11-30(29)37(32)17-8-18-40-4/h5-6,10-15,23,26-27H,7-9,16-22,34H2,1-4H3,(H,35,39)
• InChIKey: RMROOCIIJOEADJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate?

The IUPAC name of 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate (CID 67535608) is 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(NC(=O)OCC(C)C)cc3)C2)c(C)c2ccccc21.

What is the InChIKey of 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate?

The InChIKey is RMROOCIIJOEADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-23(2)22-41-33(39)35-28-14-12-25(13-15-28)19-27(34)20-31(38)36-16-7-9-26(21-36)32-24(3)29-10-5-6-11-30(29)37(32)17-8-18-40-4/h5-6,10-15,23,26-27H,7-9,16-22,34H2,1-4H3,(H,35,39).

What are the key properties of 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate?

2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate has a molecular weight of 562.76 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]carbamate is sourced from PubChem (CID 67535608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).