tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C31H48N6O6 — CID 143776591

About tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143776591) has the molecular formula C31H48N6O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 143776591
• Molecular Formula: C31H48N6O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.36
• IUPAC Name: tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C(NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1
• InChI: InChI=1S/C31H48N6O6/c1-20(2)26(32)35-29(40)36-17-14-21(15-18-36)8-7-19-42-23-12-10-22(11-13-23)25(34-30(41)43-31(3,4)5)28(39)37-16-6-9-24(37)27(33)38/h10-13,20-21,24-25H,6-9,14-19H2,1-5H3,(H2,33,38)(H,34,41)(H2,32,35,40)/t24-,25?/m0/s1
• InChIKey: CXGYMBSPEOTMPF-SKCDSABHSA-N
• XLogP: 3.73
• TPSA: 169.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143776591) is tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C(NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is CXGYMBSPEOTMPF-SKCDSABHSA-N. The full InChI is InChI=1S/C31H48N6O6/c1-20(2)26(32)35-29(40)36-17-14-21(15-18-36)8-7-19-42-23-12-10-22(11-13-23)25(34-30(41)43-31(3,4)5)28(39)37-16-6-9-24(37)27(33)38/h10-13,20-21,24-25H,6-9,14-19H2,1-5H3,(H2,33,38)(H,34,41)(H2,32,35,40)/t24-,25?/m0/s1.

What are the key properties of tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 600.76 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143776591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).