tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C40H49N7O7 — CID 59992799

IUPACtert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(C)=O
InChIInChI=1S/C40H49N7O7/c1-6-16-31(43-36(50)32-23-30(25-47(32)39(53)54-40(3,4)5)42-35(49)29-21-14-9-15-22-29)34(37(51)41-24-26(2)48)45-46-38(52)44-33(27-17-10-7-11-18-27)28-19-12-8-13-20-28/h7-15,17-22,30-33H,6,16,23-25H2,1-5H3,(H,41,51)(H,42,49)(H,43,50)(H2,44,46,52)/t30-,31?,32+/m1/s1
InChIKeyTXXMKHCQFIZREE-OGFJDHTDSA-N
MW739.87 g/mol
LogP4.23
Rot. Bonds14

About tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59992799) has the molecular formula C40H49N7O7 and a molecular weight of 739.87 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59992799
Molecular FormulaC40H49N7O7
Molecular Weight739.87 g/mol
Exact Mass739.37
IUPAC Nametert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(C)=O
InChIInChI=1S/C40H49N7O7/c1-6-16-31(43-36(50)32-23-30(25-47(32)39(53)54-40(3,4)5)42-35(49)29-21-14-9-15-22-29)34(37(51)41-24-26(2)48)45-46-38(52)44-33(27-17-10-7-11-18-27)28-19-12-8-13-20-28/h7-15,17-22,30-33H,6,16,23-25H2,1-5H3,(H,41,51)(H,42,49)(H,43,50)(H2,44,46,52)/t30-,31?,32+/m1/s1
InChIKeyTXXMKHCQFIZREE-OGFJDHTDSA-N
XLogP4.23
TPSA187.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.87
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59992799) is tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CCCC(NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(C)=O.
What is the InChIKey of tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is TXXMKHCQFIZREE-OGFJDHTDSA-N. The full InChI is InChI=1S/C40H49N7O7/c1-6-16-31(43-36(50)32-23-30(25-47(32)39(53)54-40(3,4)5)42-35(49)29-21-14-9-15-22-29)34(37(51)41-24-26(2)48)45-46-38(52)44-33(27-17-10-7-11-18-27)28-19-12-8-13-20-28/h7-15,17-22,30-33H,6,16,23-25H2,1-5H3,(H,41,51)(H,42,49)(H,43,50)(H2,44,46,52)/t30-,31?,32+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 739.87 g/mol, XLogP of 4.23, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59992799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).