tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

C21H36ClN3O5 — CID 164544240

About tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 164544240) has the molecular formula C21H36ClN3O5 and a molecular weight of 445.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 164544240
• Molecular Formula: C21H36ClN3O5
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.23
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)CCl
• InChI: InChI=1S/C21H36ClN3O5/c1-20(2,3)11-15(25-19(29)30-21(4,5)6)18(28)24-14(16(26)12-22)10-13-8-7-9-23-17(13)27/h13-15H,7-12H2,1-6H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,15-/m0/s1
• InChIKey: PCZOKBUXJDAIEY-KKUMJFAQSA-N
• XLogP: 2.52
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 164544240) is tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)CCl.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PCZOKBUXJDAIEY-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H36ClN3O5/c1-20(2,3)11-15(25-19(29)30-21(4,5)6)18(28)24-14(16(26)12-22)10-13-8-7-9-23-17(13)27/h13-15H,7-12H2,1-6H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,15-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 445.99 g/mol, XLogP of 2.52, 8 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-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 164544240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).