tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate

C19H33N3O4 — CID 131750260

IUPACtert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
SMILESC#CCNC(=O)CCCC(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O4/c1-5-13-20-16(23)11-10-12-17(24)21-14-8-6-7-9-15-22-18(25)26-19(2,3)4/h1H,6-15H2,2-4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyUPNXBQTXILVXEZ-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.11
Rot. Bonds12

About tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate

tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate (PubChem CID 131750260) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
PubChem CID131750260
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Nametert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
SMILESC#CCNC(=O)CCCC(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O4/c1-5-13-20-16(23)11-10-12-17(24)21-14-8-6-7-9-15-22-18(25)26-19(2,3)4/h1H,6-15H2,2-4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyUPNXBQTXILVXEZ-UHFFFAOYSA-N
XLogP2.11
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate (CID 131750260) is tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate is C#CCNC(=O)CCCC(=O)NCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate?
The InChIKey is UPNXBQTXILVXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-5-13-20-16(23)11-10-12-17(24)21-14-8-6-7-9-15-22-18(25)26-19(2,3)4/h1H,6-15H2,2-4H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 2.11, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate is sourced from PubChem (CID 131750260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).