tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate

C28H57N5O7 — CID 91221392

IUPACtert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCN)CCNC(=O)OC(C)(C)C.CCCCCC(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O4.C12H23NO3/c1-15(2,3)23-13(21)18-8-11-20(10-7-17)12-9-19-14(22)24-16(4,5)6;1-5-6-7-8-10(9-14)13-11(15)16-12(2,3)4/h7-12,17H2,1-6H3,(H,18,21)(H,19,22);9-10H,5-8H2,1-4H3,(H,13,15)
InChIKeyRJBVNBOHLMMGLK-UHFFFAOYSA-N
MW575.79 g/mol
LogP3.96
Rot. Bonds14

About tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate

tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate (PubChem CID 91221392) has the molecular formula C28H57N5O7 and a molecular weight of 575.79 g/mol. Its IUPAC name is tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate
PubChem CID91221392
Molecular FormulaC28H57N5O7
Molecular Weight575.79 g/mol
Exact Mass575.43
IUPAC Nametert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCN)CCNC(=O)OC(C)(C)C.CCCCCC(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O4.C12H23NO3/c1-15(2,3)23-13(21)18-8-11-20(10-7-17)12-9-19-14(22)24-16(4,5)6;1-5-6-7-8-10(9-14)13-11(15)16-12(2,3)4/h7-12,17H2,1-6H3,(H,18,21)(H,19,22);9-10H,5-8H2,1-4H3,(H,13,15)
InChIKeyRJBVNBOHLMMGLK-UHFFFAOYSA-N
XLogP3.96
TPSA161.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.79
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate?
The IUPAC name of tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate (CID 91221392) is tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate is CC(C)(C)OC(=O)NCCN(CCN)CCNC(=O)OC(C)(C)C.CCCCCC(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate?
The InChIKey is RJBVNBOHLMMGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O4.C12H23NO3/c1-15(2,3)23-13(21)18-8-11-20(10-7-17)12-9-19-14(22)24-16(4,5)6;1-5-6-7-8-10(9-14)13-11(15)16-12(2,3)4/h7-12,17H2,1-6H3,(H,18,21)(H,19,22);9-10H,5-8H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate?
tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate has a molecular weight of 575.79 g/mol, XLogP of 3.96, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate is sourced from PubChem (CID 91221392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).