tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C27H46N6O8 — CID 140541159

About tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 140541159) has the molecular formula C27H46N6O8 and a molecular weight of 582.70 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 140541159
• Molecular Formula: C27H46N6O8
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.34
• IUPAC Name: tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](CO)NC(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C27H46N6O8/c1-25(2,3)39-21(35)11-10-20(22(36)31-12-14-32(15-13-31)24(38)41-27(7,8)9)33-16-18(29-30-33)19(17-34)28-23(37)40-26(4,5)6/h16,19-20,34H,10-15,17H2,1-9H3,(H,28,37)/t19-,20-/m0/s1
• InChIKey: YDMKLUGMKGBARW-PMACEKPBSA-N
• XLogP: 2.58
• TPSA: 165.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 140541159) is tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](CO)NC(=O)OC(C)(C)C)nn1.

What is the InChIKey of tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is YDMKLUGMKGBARW-PMACEKPBSA-N. The full InChI is InChI=1S/C27H46N6O8/c1-25(2,3)39-21(35)11-10-20(22(36)31-12-14-32(15-13-31)24(38)41-27(7,8)9)33-16-18(29-30-33)19(17-34)28-23(37)40-26(4,5)6/h16,19-20,34H,10-15,17H2,1-9H3,(H,28,37)/t19-,20-/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 140541159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).