tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C36H59N5O9 — CID 146623294

About tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 146623294) has the molecular formula C36H59N5O9 and a molecular weight of 705.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 146623294
• Molecular Formula: C36H59N5O9
• Molecular Weight: 705.89 g/mol
• Exact Mass: 705.43
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC1=C(CCCOC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(C)C)C(=O)NC(C)C)C(=O)[C@@H](C)[C@H](C)C1=O
• InChI: InChI=1S/C36H59N5O9/c1-20(2)28(40-32(45)27-16-12-18-41(27)35(48)50-36(8,9)10)33(46)39-26(31(44)38-21(3)4)15-11-17-37-34(47)49-19-13-14-25-24(7)29(42)22(5)23(6)30(25)43/h20-23,26-28H,11-19H2,1-10H3,(H,37,47)(H,38,44)(H,39,46)(H,40,45)/t22-,23-,26-,27-,28-/m0/s1
• InChIKey: INWOZSWFZXJBEG-CINPPDSJSA-N
• XLogP: 3.56
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 146623294) is tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC1=C(CCCOC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(C)C)C(=O)NC(C)C)C(=O)[C@@H](C)[C@H](C)C1=O.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is INWOZSWFZXJBEG-CINPPDSJSA-N. The full InChI is InChI=1S/C36H59N5O9/c1-20(2)28(40-32(45)27-16-12-18-41(27)35(48)50-36(8,9)10)33(46)39-26(31(44)38-21(3)4)15-11-17-37-34(47)49-19-13-14-25-24(7)29(42)22(5)23(6)30(25)43/h20-23,26-28H,11-19H2,1-10H3,(H,37,47)(H,38,44)(H,39,46)(H,40,45)/t22-,23-,26-,27-,28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 705.89 g/mol, XLogP of 3.56, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146623294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).