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

C34H65N7O10 — CID 10771242

IUPACtert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate
SMILESCOC(OC)(C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C34H65N7O10/c1-31(2,3)49-28(44)39-24-18-20-35-19-16-17-22-37-26(43)34(47-10,48-11)25(42)36-21-14-12-13-15-23-38-27(40-29(45)50-32(4,5)6)41-30(46)51-33(7,8)9/h35H,12-24H2,1-11H3,(H,36,42)(H,37,43)(H,39,44)(H2,38,40,41,45,46)
InChIKeyOVUFACFEIIALCN-UHFFFAOYSA-N
MW731.93 g/mol
LogP3.46
Rot. Bonds20

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

tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate (PubChem CID 10771242) has the molecular formula C34H65N7O10 and a molecular weight of 731.93 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate
PubChem CID10771242
Molecular FormulaC34H65N7O10
Molecular Weight731.93 g/mol
Exact Mass731.48
IUPAC Nametert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate
SMILESCOC(OC)(C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C34H65N7O10/c1-31(2,3)49-28(44)39-24-18-20-35-19-16-17-22-37-26(43)34(47-10,48-11)25(42)36-21-14-12-13-15-23-38-27(40-29(45)50-32(4,5)6)41-30(46)51-33(7,8)9/h35H,12-24H2,1-11H3,(H,36,42)(H,37,43)(H,39,44)(H2,38,40,41,45,46)
InChIKeyOVUFACFEIIALCN-UHFFFAOYSA-N
XLogP3.46
TPSA216.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.93
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate (CID 10771242) is tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate is COC(OC)(C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate?
The InChIKey is OVUFACFEIIALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N7O10/c1-31(2,3)49-28(44)39-24-18-20-35-19-16-17-22-37-26(43)34(47-10,48-11)25(42)36-21-14-12-13-15-23-38-27(40-29(45)50-32(4,5)6)41-30(46)51-33(7,8)9/h35H,12-24H2,1-11H3,(H,36,42)(H,37,43)(H,39,44)(H2,38,40,41,45,46).
What are the key properties of tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate?
tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate has a molecular weight of 731.93 g/mol, XLogP of 3.46, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate is sourced from PubChem (CID 10771242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).