tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate

C30H47N5O5S — CID 143776597

About tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate (PubChem CID 143776597) has the molecular formula C30H47N5O5S and a molecular weight of 589.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
• PubChem CID: 143776597
• Molecular Formula: C30H47N5O5S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.33
• IUPAC Name: tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
• SMILES: CC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCSC3)cc2)CC1
• InChI: InChI=1S/C30H47N5O5S/c1-21(2)26(31)33-28(37)34-14-12-22(13-15-34)7-6-17-39-24-10-8-23(9-11-24)19-25(27(36)35-16-18-41-20-35)32-29(38)40-30(3,4)5/h8-11,21-22,25H,6-7,12-20H2,1-5H3,(H,32,38)(H2,31,33,37)/t25-/m0/s1
• InChIKey: KQGVEFMSHDOVDN-VWLOTQADSA-N
• XLogP: 4.66
• TPSA: 126.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
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-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate (CID 143776597) is tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate is CC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCSC3)cc2)CC1.

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

The InChIKey is KQGVEFMSHDOVDN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H47N5O5S/c1-21(2)26(31)33-28(37)34-14-12-22(13-15-34)7-6-17-39-24-10-8-23(9-11-24)19-25(27(36)35-16-18-41-20-35)32-29(38)40-30(3,4)5/h8-11,21-22,25H,6-7,12-20H2,1-5H3,(H,32,38)(H2,31,33,37)/t25-/m0/s1.

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

tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate has a molecular weight of 589.80 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 143776597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).