tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate

C24H35F2N5O5 — CID 146000955

About tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate

tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate (PubChem CID 146000955) has the molecular formula C24H35F2N5O5 and a molecular weight of 511.57 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate
• PubChem CID: 146000955
• Molecular Formula: C24H35F2N5O5
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.26
• IUPAC Name: tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate
• SMILES: C[C@H](NC(=O)N(CC(=O)N1CCCC[C@@H]1C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C24H35F2N5O5/c1-15-8-6-7-11-30(15)20(32)14-31(29-23(35)36-24(3,4)5)22(34)28-16(2)21(33)27-13-17-9-10-18(25)12-19(17)26/h9-10,12,15-16H,6-8,11,13-14H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)/t15-,16-/m0/s1
• InChIKey: YSVAYZCFQNXNTH-HOTGVXAUSA-N
• XLogP: 2.82
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate (CID 146000955) is tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate is C[C@H](NC(=O)N(CC(=O)N1CCCC[C@@H]1C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(F)cc1F.

What is the InChIKey of tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate?

The InChIKey is YSVAYZCFQNXNTH-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H35F2N5O5/c1-15-8-6-7-11-30(15)20(32)14-31(29-23(35)36-24(3,4)5)22(34)28-16(2)21(33)27-13-17-9-10-18(25)12-19(17)26/h9-10,12,15-16H,6-8,11,13-14H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)/t15-,16-/m0/s1.

What are the key properties of tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate?

tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate has a molecular weight of 511.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]amino]carbamate is sourced from PubChem (CID 146000955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).