tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C36H51N5O5 — CID 90928384

About tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 90928384) has the molecular formula C36H51N5O5 and a molecular weight of 633.83 g/mol. Its IUPAC name is tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 90928384
• Molecular Formula: C36H51N5O5
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.39
• IUPAC Name: tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: CCNC(=O)Nc1ccc(N(C(=O)OC(C)(C)C)[C@H](C)CC(=O)N2CCCC(c3c(C)c4ccccc4n3CCCOC)C2)cc1
• InChI: InChI=1S/C36H51N5O5/c1-8-37-34(43)38-28-16-18-29(19-17-28)41(35(44)46-36(4,5)6)25(2)23-32(42)39-20-11-13-27(24-39)33-26(3)30-14-9-10-15-31(30)40(33)21-12-22-45-7/h9-10,14-19,25,27H,8,11-13,20-24H2,1-7H3,(H2,37,38,43)/t25-,27?/m1/s1
• InChIKey: OAABLBMDZILKBS-CSMDKSQMSA-N
• XLogP: 7.05
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	7.05
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 tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 90928384) is tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is CCNC(=O)Nc1ccc(N(C(=O)OC(C)(C)C)[C@H](C)CC(=O)N2CCCC(c3c(C)c4ccccc4n3CCCOC)C2)cc1.

What is the InChIKey of tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is OAABLBMDZILKBS-CSMDKSQMSA-N. The full InChI is InChI=1S/C36H51N5O5/c1-8-37-34(43)38-28-16-18-29(19-17-28)41(35(44)46-36(4,5)6)25(2)23-32(42)39-20-11-13-27(24-39)33-26(3)30-14-9-10-15-31(30)40(33)21-12-22-45-7/h9-10,14-19,25,27H,8,11-13,20-24H2,1-7H3,(H2,37,38,43)/t25-,27?/m1/s1.

What are the key properties of tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 633.83 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(ethylcarbamoylamino)phenyl]-N-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90928384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).