tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate

C19H34N2O3 — CID 89384273

IUPACtert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate
SMILESC=C(CC/C(C)=C\C)NC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O3/c1-7-15(2)12-13-16(3)21-17(22)11-9-8-10-14-20-18(23)24-19(4,5)6/h7H,3,8-14H2,1-2,4-6H3,(H,20,23)(H,21,22)/b15-7-
InChIKeyYXVGMOGFCFEKDH-CHHVJCJISA-N
MW338.49 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 89384273) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID89384273
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Nametert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate
SMILESC=C(CC/C(C)=C\C)NC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O3/c1-7-15(2)12-13-16(3)21-17(22)11-9-8-10-14-20-18(23)24-19(4,5)6/h7H,3,8-14H2,1-2,4-6H3,(H,20,23)(H,21,22)/b15-7-
InChIKeyYXVGMOGFCFEKDH-CHHVJCJISA-N
XLogP4.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(hydroxymethylamino)-5-oxopentyl]carbamate
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tert-butyl N-(3-acetamidobut-3-enyl)carbamate
CID 139316094
tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate
CID 87662767
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate (CID 89384273) is tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate is C=C(CC/C(C)=C\C)NC(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is YXVGMOGFCFEKDH-CHHVJCJISA-N. The full InChI is InChI=1S/C19H34N2O3/c1-7-15(2)12-13-16(3)21-17(22)11-9-8-10-14-20-18(23)24-19(4,5)6/h7H,3,8-14H2,1-2,4-6H3,(H,20,23)(H,21,22)/b15-7-.
What are the key properties of tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 338.49 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 89384273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).