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

C37H69N7O11 — CID 10676743

IUPACtert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCOC(=O)NCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H69N7O11/c1-34(2,3)52-30(47)40-22-19-24-44(33(50)55-37(10,11)12)23-17-18-25-51-29(46)41-26-27(45)38-20-15-13-14-16-21-39-28(42-31(48)53-35(4,5)6)43-32(49)54-36(7,8)9/h13-26H2,1-12H3,(H,38,45)(H,40,47)(H,41,46)(H2,39,42,43,48,49)
InChIKeyMHGAECLLOJCKLE-UHFFFAOYSA-N
MW788.00 g/mol
LogP5.73
Rot. Bonds18

About tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoyloxy]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-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 10676743) has the molecular formula C37H69N7O11 and a molecular weight of 788.00 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoyloxy]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-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID10676743
Molecular FormulaC37H69N7O11
Molecular Weight788.00 g/mol
Exact Mass787.51
IUPAC Nametert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCOC(=O)NCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H69N7O11/c1-34(2,3)52-30(47)40-22-19-24-44(33(50)55-37(10,11)12)23-17-18-25-51-29(46)41-26-27(45)38-20-15-13-14-16-21-39-28(42-31(48)53-35(4,5)6)43-32(49)54-36(7,8)9/h13-26H2,1-12H3,(H,38,45)(H,40,47)(H,41,46)(H2,39,42,43,48,49)
InChIKeyMHGAECLLOJCKLE-UHFFFAOYSA-N
XLogP5.73
TPSA224.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.00
LogP ≤ 55.73
H-Bond Donors ≤ 55
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate with MolForge

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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-oxoethyl]carbamoyloxy]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-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 10676743) is tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoyloxy]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-oxoethyl]carbamoyloxy]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-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCOC(=O)NCC(=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-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is MHGAECLLOJCKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N7O11/c1-34(2,3)52-30(47)40-22-19-24-44(33(50)55-37(10,11)12)23-17-18-25-51-29(46)41-26-27(45)38-20-15-13-14-16-21-39-28(42-31(48)53-35(4,5)6)43-32(49)54-36(7,8)9/h13-26H2,1-12H3,(H,38,45)(H,40,47)(H,41,46)(H2,39,42,43,48,49).
What are the key properties of tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoyloxy]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-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 788.00 g/mol, XLogP of 5.73, 18 rotatable bonds, 5 hydrogen bond donors, and 12 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-oxoethyl]carbamoyloxy]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 10676743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).