tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C22H36N4O5 — CID 57199691

About tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 57199691) has the molecular formula C22H36N4O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 57199691
• Molecular Formula: C22H36N4O5
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.27
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC=O
• InChI: InChI=1S/C22H36N4O5/c1-22(2,3)31-21(30)26-18(12-16-13-23-14-24-16)20(29)25-17(19(28)9-10-27)11-15-7-5-4-6-8-15/h10,13-15,17-19,28H,4-9,11-12H2,1-3H3,(H,23,24)(H,25,29)(H,26,30)/t17-,18-,19-/m0/s1
• InChIKey: XKPULPSGSVSFEY-FHWLQOOXSA-N
• XLogP: 2.25
• TPSA: 133.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 57199691) is tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is XKPULPSGSVSFEY-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H36N4O5/c1-22(2,3)31-21(30)26-18(12-16-13-23-14-24-16)20(29)25-17(19(28)9-10-27)11-15-7-5-4-6-8-15/h10,13-15,17-19,28H,4-9,11-12H2,1-3H3,(H,23,24)(H,25,29)(H,26,30)/t17-,18-,19-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 436.55 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57199691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).