N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide

C31H41N5O2S — CID 54380616

About N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide

N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide (PubChem CID 54380616) has the molecular formula C31H41N5O2S and a molecular weight of 547.77 g/mol. Its IUPAC name is N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
• PubChem CID: 54380616
• Molecular Formula: C31H41N5O2S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.30
• IUPAC Name: N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
• SMILES: C[C@H](CSCCN)NC(=O)[C@H](NC(=O)N1CCC2(CCc3ccccc32)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C31H41N5O2S/c1-21(20-39-18-15-32)34-29(37)28(22(2)25-19-33-27-10-6-4-8-24(25)27)35-30(38)36-16-13-31(14-17-36)12-11-23-7-3-5-9-26(23)31/h3-10,19,21-22,28,33H,11-18,20,32H2,1-2H3,(H,34,37)(H,35,38)/t21-,22+,28-/m1/s1
• InChIKey: UZQDPQXWELWGPO-RZIGYZOXSA-N
• XLogP: 4.53
• TPSA: 103.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide (CID 54380616) is N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide is C[C@H](CSCCN)NC(=O)[C@H](NC(=O)N1CCC2(CCc3ccccc32)CC1)[C@@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide?

The InChIKey is UZQDPQXWELWGPO-RZIGYZOXSA-N. The full InChI is InChI=1S/C31H41N5O2S/c1-21(20-39-18-15-32)34-29(37)28(22(2)25-19-33-27-10-6-4-8-24(25)27)35-30(38)36-16-13-31(14-17-36)12-11-23-7-3-5-9-26(23)31/h3-10,19,21-22,28,33H,11-18,20,32H2,1-2H3,(H,34,37)(H,35,38)/t21-,22+,28-/m1/s1.

What are the key properties of N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide?

N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide has a molecular weight of 547.77 g/mol, XLogP of 4.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 54380616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).