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

C32H61N7O8 — CID 54388509

IUPACtert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate
SMILESCC(CCNCCCCNC(=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H61N7O8/c1-23(37-27(42)45-30(2,3)4)17-22-33-18-15-16-20-35-25(41)24(40)34-19-13-11-12-14-21-36-26(38-28(43)46-31(5,6)7)39-29(44)47-32(8,9)10/h23,33H,11-22H2,1-10H3,(H,34,40)(H,35,41)(H,37,42)(H2,36,38,39,43,44)
InChIKeyVEYOFZGYASWFCS-UHFFFAOYSA-N
MW671.88 g/mol
LogP3.86
Rot. Bonds16

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

tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate (PubChem CID 54388509) has the molecular formula C32H61N7O8 and a molecular weight of 671.88 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate
PubChem CID54388509
Molecular FormulaC32H61N7O8
Molecular Weight671.88 g/mol
Exact Mass671.46
IUPAC Nametert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate
SMILESCC(CCNCCCCNC(=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H61N7O8/c1-23(37-27(42)45-30(2,3)4)17-22-33-18-15-16-20-35-25(41)24(40)34-19-13-11-12-14-21-36-26(38-28(43)46-31(5,6)7)39-29(44)47-32(8,9)10/h23,33H,11-22H2,1-10H3,(H,34,40)(H,35,41)(H,37,42)(H2,36,38,39,43,44)
InChIKeyVEYOFZGYASWFCS-UHFFFAOYSA-N
XLogP3.86
TPSA197.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate (CID 54388509) is tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate is CC(CCNCCCCNC(=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate?
The InChIKey is VEYOFZGYASWFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N7O8/c1-23(37-27(42)45-30(2,3)4)17-22-33-18-15-16-20-35-25(41)24(40)34-19-13-11-12-14-21-36-26(38-28(43)46-31(5,6)7)39-29(44)47-32(8,9)10/h23,33H,11-22H2,1-10H3,(H,34,40)(H,35,41)(H,37,42)(H2,36,38,39,43,44).
What are the key properties of tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate?
tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate has a molecular weight of 671.88 g/mol, XLogP of 3.86, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetyl]amino]butylamino]butan-2-yl]carbamate is sourced from PubChem (CID 54388509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).