methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate

C29H36N6O5 — CID 67640721

IUPACmethyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1
InChIInChI=1S/C29H36N6O5/c1-29(2,3)40-28(38)30-23(19-35-20-24(31-32-35)27(37)39-4)26(36)34-17-15-33(16-18-34)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23,25H,15-19H2,1-4H3,(H,30,38)/t23-/m0/s1
InChIKeyKMLMKLYHMKWDJI-QHCPKHFHSA-N
MW548.64 g/mol
LogP2.89
Rot. Bonds8

About methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate

methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate (PubChem CID 67640721) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate
PubChem CID67640721
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Namemethyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1
InChIInChI=1S/C29H36N6O5/c1-29(2,3)40-28(38)30-23(19-35-20-24(31-32-35)27(37)39-4)26(36)34-17-15-33(16-18-34)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23,25H,15-19H2,1-4H3,(H,30,38)/t23-/m0/s1
InChIKeyKMLMKLYHMKWDJI-QHCPKHFHSA-N
XLogP2.89
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate (CID 67640721) is methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate is COC(=O)c1cn(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1.
What is the InChIKey of methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate?
The InChIKey is KMLMKLYHMKWDJI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-29(2,3)40-28(38)30-23(19-35-20-24(31-32-35)27(37)39-4)26(36)34-17-15-33(16-18-34)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23,25H,15-19H2,1-4H3,(H,30,38)/t23-/m0/s1.
What are the key properties of methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate?
methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]triazole-4-carboxylate is sourced from PubChem (CID 67640721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).