tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate

C41H53F2N5O7 — CID 11643470

IUPACtert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(=NCCC[C@@H]1CN(Cc2ccc(F)c(F)c2)C(=O)[C@@H](Cc2ccc3ccccc3c2)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H53F2N5O7/c1-39(2,3)53-36(50)45-35(46-37(51)54-40(4,5)6)44-20-12-15-30-25-47(24-27-17-19-31(42)32(43)22-27)34(49)33(48(30)38(52)55-41(7,8)9)23-26-16-18-28-13-10-11-14-29(28)21-26/h10-11,13-14,16-19,21-22,30,33H,12,15,20,23-25H2,1-9H3,(H2,44,45,46,50,51)/t30-,33-/m1/s1
InChIKeyURKHWKDYRMWWRX-LXANVCGNSA-N
MW765.90 g/mol
LogP7.86
Rot. Bonds8

About tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate

tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate (PubChem CID 11643470) has the molecular formula C41H53F2N5O7 and a molecular weight of 765.90 g/mol. Its IUPAC name is tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
PubChem CID11643470
Molecular FormulaC41H53F2N5O7
Molecular Weight765.90 g/mol
Exact Mass765.39
IUPAC Nametert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(=NCCC[C@@H]1CN(Cc2ccc(F)c(F)c2)C(=O)[C@@H](Cc2ccc3ccccc3c2)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H53F2N5O7/c1-39(2,3)53-36(50)45-35(46-37(51)54-40(4,5)6)44-20-12-15-30-25-47(24-27-17-19-31(42)32(43)22-27)34(49)33(48(30)38(52)55-41(7,8)9)23-26-16-18-28-13-10-11-14-29(28)21-26/h10-11,13-14,16-19,21-22,30,33H,12,15,20,23-25H2,1-9H3,(H2,44,45,46,50,51)/t30-,33-/m1/s1
InChIKeyURKHWKDYRMWWRX-LXANVCGNSA-N
XLogP7.86
TPSA138.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.90
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate (CID 11643470) is tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)NC(=NCCC[C@@H]1CN(Cc2ccc(F)c(F)c2)C(=O)[C@@H](Cc2ccc3ccccc3c2)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is URKHWKDYRMWWRX-LXANVCGNSA-N. The full InChI is InChI=1S/C41H53F2N5O7/c1-39(2,3)53-36(50)45-35(46-37(51)54-40(4,5)6)44-20-12-15-30-25-47(24-27-17-19-31(42)32(43)22-27)34(49)33(48(30)38(52)55-41(7,8)9)23-26-16-18-28-13-10-11-14-29(28)21-26/h10-11,13-14,16-19,21-22,30,33H,12,15,20,23-25H2,1-9H3,(H2,44,45,46,50,51)/t30-,33-/m1/s1.
What are the key properties of tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate?
tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 765.90 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 11643470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).