tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C37H46N6O7 — CID 123280510

IUPACtert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC#CCCN(C(=O)OC(C)(C)C)C(C)c1nc2c(C(=O)NCC(=O)c3cccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c3)cccc2[nH]1
InChIInChI=1S/C37H46N6O7/c1-9-10-19-42(34(47)49-36(3,4)5)23(2)31-40-27-17-12-16-26(30(27)41-31)32(45)38-22-29(44)24-14-11-15-25(21-24)39-33(46)28-18-13-20-43(28)35(48)50-37(6,7)8/h1,11-12,14-17,21,23,28H,10,13,18-20,22H2,2-8H3,(H,38,45)(H,39,46)(H,40,41)
InChIKeyMLIOXGIPLCYOBM-UHFFFAOYSA-N
MW686.81 g/mol
LogP5.84
Rot. Bonds10

About tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123280510) has the molecular formula C37H46N6O7 and a molecular weight of 686.81 g/mol. Its IUPAC name is tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID123280510
Molecular FormulaC37H46N6O7
Molecular Weight686.81 g/mol
Exact Mass686.34
IUPAC Nametert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC#CCCN(C(=O)OC(C)(C)C)C(C)c1nc2c(C(=O)NCC(=O)c3cccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c3)cccc2[nH]1
InChIInChI=1S/C37H46N6O7/c1-9-10-19-42(34(47)49-36(3,4)5)23(2)31-40-27-17-12-16-26(30(27)41-31)32(45)38-22-29(44)24-14-11-15-25(21-24)39-33(46)28-18-13-20-43(28)35(48)50-37(6,7)8/h1,11-12,14-17,21,23,28H,10,13,18-20,22H2,2-8H3,(H,38,45)(H,39,46)(H,40,41)
InChIKeyMLIOXGIPLCYOBM-UHFFFAOYSA-N
XLogP5.84
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 123280510) is tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is C#CCCN(C(=O)OC(C)(C)C)C(C)c1nc2c(C(=O)NCC(=O)c3cccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c3)cccc2[nH]1.
What is the InChIKey of tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MLIOXGIPLCYOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O7/c1-9-10-19-42(34(47)49-36(3,4)5)23(2)31-40-27-17-12-16-26(30(27)41-31)32(45)38-22-29(44)24-14-11-15-25(21-24)39-33(46)28-18-13-20-43(28)35(48)50-37(6,7)8/h1,11-12,14-17,21,23,28H,10,13,18-20,22H2,2-8H3,(H,38,45)(H,39,46)(H,40,41).
What are the key properties of tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 686.81 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[2-[[2-[1-[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-benzimidazole-4-carbonyl]amino]acetyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123280510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).