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

C33H63N7O8 — CID 10842321

IUPACtert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCCCNC(=O)CCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H63N7O8/c1-31(2,3)46-28(43)38-24-16-20-34-19-14-15-22-36-26(42)18-17-25(41)35-21-12-10-11-13-23-37-27(39-29(44)47-32(4,5)6)40-30(45)48-33(7,8)9/h34H,10-24H2,1-9H3,(H,35,41)(H,36,42)(H,38,43)(H2,37,39,40,44,45)
InChIKeyXDFBJVFPIAJENK-UHFFFAOYSA-N
MW685.91 g/mol
LogP4.25
Rot. Bonds19

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

tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate (PubChem CID 10842321) has the molecular formula C33H63N7O8 and a molecular weight of 685.91 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate
PubChem CID10842321
Molecular FormulaC33H63N7O8
Molecular Weight685.91 g/mol
Exact Mass685.47
IUPAC Nametert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCCCNC(=O)CCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H63N7O8/c1-31(2,3)46-28(43)38-24-16-20-34-19-14-15-22-36-26(42)18-17-25(41)35-21-12-10-11-13-23-37-27(39-29(44)47-32(4,5)6)40-30(45)48-33(7,8)9/h34H,10-24H2,1-9H3,(H,35,41)(H,36,42)(H,38,43)(H2,37,39,40,44,45)
InChIKeyXDFBJVFPIAJENK-UHFFFAOYSA-N
XLogP4.25
TPSA197.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 54.25
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': '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-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate (CID 10842321) is tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCCCCNC(=O)CCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate?
The InChIKey is XDFBJVFPIAJENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N7O8/c1-31(2,3)46-28(43)38-24-16-20-34-19-14-15-22-36-26(42)18-17-25(41)35-21-12-10-11-13-23-37-27(39-29(44)47-32(4,5)6)40-30(45)48-33(7,8)9/h34H,10-24H2,1-9H3,(H,35,41)(H,36,42)(H,38,43)(H2,37,39,40,44,45).
What are the key properties of tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate?
tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate has a molecular weight of 685.91 g/mol, XLogP of 4.25, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate is sourced from PubChem (CID 10842321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).