tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate

C27H43N5O4 — CID 89472112

About tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate

tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate (PubChem CID 89472112) has the molecular formula C27H43N5O4 and a molecular weight of 501.67 g/mol. Its IUPAC name is tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate
• PubChem CID: 89472112
• Molecular Formula: C27H43N5O4
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.33
• IUPAC Name: tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate
• SMILES: C[C@@H]1CC[C@H](C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccc(N2CCN(C)CC2)cc1)C(N)=O
• InChI: InChI=1S/C27H43N5O4/c1-18-7-8-19(2)32(26(35)36-27(3,4)5)23(18)25(34)29-22(24(28)33)17-20-9-11-21(12-10-20)31-15-13-30(6)14-16-31/h9-12,18-19,22-23H,7-8,13-17H2,1-6H3,(H2,28,33)(H,29,34)/t18-,19+,22+,23+/m1/s1
• InChIKey: PBRJYXAOGLMTIC-FUKQBSRTSA-N
• XLogP: 2.38
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate (CID 89472112) is tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate is C[C@@H]1CC[C@H](C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccc(N2CCN(C)CC2)cc1)C(N)=O.

What is the InChIKey of tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate?

The InChIKey is PBRJYXAOGLMTIC-FUKQBSRTSA-N. The full InChI is InChI=1S/C27H43N5O4/c1-18-7-8-19(2)32(26(35)36-27(3,4)5)23(18)25(34)29-22(24(28)33)17-20-9-11-21(12-10-20)31-15-13-30(6)14-16-31/h9-12,18-19,22-23H,7-8,13-17H2,1-6H3,(H2,28,33)(H,29,34)/t18-,19+,22+,23+/m1/s1.

What are the key properties of tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate?

tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate has a molecular weight of 501.67 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 89472112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).