methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate

C38H48N6O10 — CID 23400524

IUPACmethyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(NC(=O)OCC#CCOC(=O)NC2CC(C(=O)OC)N(C(=O)CCc3ccc(CN)cc3)C2)CN1C(=O)CCc1ccc(CN)cc1
InChIInChI=1S/C38H48N6O10/c1-51-35(47)31-19-29(23-43(31)33(45)15-13-25-5-9-27(21-39)10-6-25)41-37(49)53-17-3-4-18-54-38(50)42-30-20-32(36(48)52-2)44(24-30)34(46)16-14-26-7-11-28(22-40)12-8-26/h5-12,29-32H,13-24,39-40H2,1-2H3,(H,41,49)(H,42,50)
InChIKeyGTQAVXYGJIDJSL-UHFFFAOYSA-N
MW748.83 g/mol
LogP0.91
Rot. Bonds14

About methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate

methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate (PubChem CID 23400524) has the molecular formula C38H48N6O10 and a molecular weight of 748.83 g/mol. Its IUPAC name is methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate
PubChem CID23400524
Molecular FormulaC38H48N6O10
Molecular Weight748.83 g/mol
Exact Mass748.34
IUPAC Namemethyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(NC(=O)OCC#CCOC(=O)NC2CC(C(=O)OC)N(C(=O)CCc3ccc(CN)cc3)C2)CN1C(=O)CCc1ccc(CN)cc1
InChIInChI=1S/C38H48N6O10/c1-51-35(47)31-19-29(23-43(31)33(45)15-13-25-5-9-27(21-39)10-6-25)41-37(49)53-17-3-4-18-54-38(50)42-30-20-32(36(48)52-2)44(24-30)34(46)16-14-26-7-11-28(22-40)12-8-26/h5-12,29-32H,13-24,39-40H2,1-2H3,(H,41,49)(H,42,50)
InChIKeyGTQAVXYGJIDJSL-UHFFFAOYSA-N
XLogP0.91
TPSA221.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.83
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate (CID 23400524) is methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate is COC(=O)C1CC(NC(=O)OCC#CCOC(=O)NC2CC(C(=O)OC)N(C(=O)CCc3ccc(CN)cc3)C2)CN1C(=O)CCc1ccc(CN)cc1.
What is the InChIKey of methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate?
The InChIKey is GTQAVXYGJIDJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O10/c1-51-35(47)31-19-29(23-43(31)33(45)15-13-25-5-9-27(21-39)10-6-25)41-37(49)53-17-3-4-18-54-38(50)42-30-20-32(36(48)52-2)44(24-30)34(46)16-14-26-7-11-28(22-40)12-8-26/h5-12,29-32H,13-24,39-40H2,1-2H3,(H,41,49)(H,42,50).
What are the key properties of methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate?
methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate has a molecular weight of 748.83 g/mol, XLogP of 0.91, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23400524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).