tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C28H53N7O8 — CID 139551234

IUPACtert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCNCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H53N7O8/c1-25(2,3)40-21(36)32-19(33-22(37)41-26(4,5)6)30-17-13-15-29-16-14-18-31-20(34-23(38)42-27(7,8)9)35-24(39)43-28(10,11)12/h29H,13-18H2,1-12H3,(H2,30,32,33,36,37)(H2,31,34,35,38,39)
InChIKeyVJNJRRIQYXHVDX-UHFFFAOYSA-N
MW615.77 g/mol
LogP4.17
Rot. Bonds8

About tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 139551234) has the molecular formula C28H53N7O8 and a molecular weight of 615.77 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID139551234
Molecular FormulaC28H53N7O8
Molecular Weight615.77 g/mol
Exact Mass615.40
IUPAC Nametert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCNCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H53N7O8/c1-25(2,3)40-21(36)32-19(33-22(37)41-26(4,5)6)30-17-13-15-29-16-14-18-31-20(34-23(38)42-27(7,8)9)35-24(39)43-28(10,11)12/h29H,13-18H2,1-12H3,(H2,30,32,33,36,37)(H2,31,34,35,38,39)
InChIKeyVJNJRRIQYXHVDX-UHFFFAOYSA-N
XLogP4.17
TPSA190.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 54.17
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 139551234) is tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCNCCCN=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-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VJNJRRIQYXHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N7O8/c1-25(2,3)40-21(36)32-19(33-22(37)41-26(4,5)6)30-17-13-15-29-16-14-18-31-20(34-23(38)42-27(7,8)9)35-24(39)43-28(10,11)12/h29H,13-18H2,1-12H3,(H2,30,32,33,36,37)(H2,31,34,35,38,39).
What are the key properties of tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 615.77 g/mol, XLogP of 4.17, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 139551234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).