tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate

C54H104N6O5 — CID 54139744

IUPACtert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN(CCNC(=O)OC(C)(C)C)/C(N)=N/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C54H104N6O5/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-59(46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)49(61)41-47-60(48-44-58-52(63)65-54(6,7)8)50(55)56-42-43-57-51(62)64-53(3,4)5/h23-26H,9-22,27-48H2,1-8H3,(H2,55,56)(H,57,62)(H,58,63)
InChIKeyOAGIHDIBGCYESB-UHFFFAOYSA-N
MW917.46 g/mol
LogP13.95
Rot. Bonds41

About tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate

tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate (PubChem CID 54139744) has the molecular formula C54H104N6O5 and a molecular weight of 917.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate
PubChem CID54139744
Molecular FormulaC54H104N6O5
Molecular Weight917.46 g/mol
Exact Mass916.81
IUPAC Nametert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN(CCNC(=O)OC(C)(C)C)/C(N)=N/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C54H104N6O5/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-59(46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)49(61)41-47-60(48-44-58-52(63)65-54(6,7)8)50(55)56-42-43-57-51(62)64-53(3,4)5/h23-26H,9-22,27-48H2,1-8H3,(H2,55,56)(H,57,62)(H,58,63)
InChIKeyOAGIHDIBGCYESB-UHFFFAOYSA-N
XLogP13.95
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.46
LogP ≤ 513.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate (CID 54139744) is tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN(CCNC(=O)OC(C)(C)C)/C(N)=N/CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate?
The InChIKey is OAGIHDIBGCYESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N6O5/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-59(46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)49(61)41-47-60(48-44-58-52(63)65-54(6,7)8)50(55)56-42-43-57-51(62)64-53(3,4)5/h23-26H,9-22,27-48H2,1-8H3,(H2,55,56)(H,57,62)(H,58,63).
What are the key properties of tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate?
tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate has a molecular weight of 917.46 g/mol, XLogP of 13.95, 41 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate is sourced from PubChem (CID 54139744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).