tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C36H67N7O10 — CID 54221560

IUPACtert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H67N7O10/c1-33(2,3)50-29(46)40-23-19-25-43(32(49)53-36(10,11)12)24-18-17-21-38-27(45)26(44)37-20-15-13-14-16-22-39-28(41-30(47)51-34(4,5)6)42-31(48)52-35(7,8)9/h13-25H2,1-12H3,(H,37,44)(H,38,45)(H,40,46)(H2,39,41,42,47,48)
InChIKeyQCYAWLWWJAEZQV-UHFFFAOYSA-N
MW757.97 g/mol
LogP5.12
Rot. Bonds16

About tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 54221560) has the molecular formula C36H67N7O10 and a molecular weight of 757.97 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID54221560
Molecular FormulaC36H67N7O10
Molecular Weight757.97 g/mol
Exact Mass757.49
IUPAC Nametert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H67N7O10/c1-33(2,3)50-29(46)40-23-19-25-43(32(49)53-36(10,11)12)24-18-17-21-38-27(45)26(44)37-20-15-13-14-16-22-39-28(41-30(47)51-34(4,5)6)42-31(48)52-35(7,8)9/h13-25H2,1-12H3,(H,37,44)(H,38,45)(H,40,46)(H2,39,41,42,47,48)
InChIKeyQCYAWLWWJAEZQV-UHFFFAOYSA-N
XLogP5.12
TPSA215.09 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.97
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 54221560) is tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCNC(=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is QCYAWLWWJAEZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67N7O10/c1-33(2,3)50-29(46)40-23-19-25-43(32(49)53-36(10,11)12)24-18-17-21-38-27(45)26(44)37-20-15-13-14-16-22-39-28(41-30(47)51-34(4,5)6)42-31(48)52-35(7,8)9/h13-25H2,1-12H3,(H,37,44)(H,38,45)(H,40,46)(H2,39,41,42,47,48).
What are the key properties of tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 757.97 g/mol, XLogP of 5.12, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 54221560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).