tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate

C18H34N4O5 — CID 143224705

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate
SMILESCCC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N4O5/c1-8-13(23)19-11-9-10-12-20-14(21-15(24)26-17(2,3)4)22-16(25)27-18(5,6)7/h8-12H2,1-7H3,(H,19,23)(H2,20,21,22,24,25)
InChIKeyBAOUDQVXJIJLMW-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.70
Rot. Bonds6

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate (PubChem CID 143224705) has the molecular formula C18H34N4O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate
PubChem CID143224705
Molecular FormulaC18H34N4O5
Molecular Weight386.49 g/mol
Exact Mass386.25
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate
SMILESCCC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N4O5/c1-8-13(23)19-11-9-10-12-20-14(21-15(24)26-17(2,3)4)22-16(25)27-18(5,6)7/h8-12H2,1-7H3,(H,19,23)(H2,20,21,22,24,25)
InChIKeyBAOUDQVXJIJLMW-UHFFFAOYSA-N
XLogP2.70
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.70
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'}

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Related Compounds

tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoyl]amino]butylamino]propyl]carbamate
CID 10556561
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate
CID 15311265
13-Amino-3-[[(1,1-dimethylethoxy)carbonyl]-amino]-12-oxo-2,4,11-triazatridec-2-enoic acid, 1,1-dimethylethyl ester
CID 10764345
tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
CID 15311267
tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 19000060
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 53654673
tert-butyl N-[4-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]carbamate
CID 53825065
tert-butyl N-[4-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
CID 53939836
tert-butyl N-[N'-[3-(methylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3-(diaminomethylideneamino)-N-methylpropanamide
CID 54278755
tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58789948
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(4-oxopentanoylamino)butyl]carbamimidoyl]carbamate
CID 60022451
tert-butyl N-(3-aminopropyl)-N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 87528498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate (CID 143224705) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate is CCC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate?
The InChIKey is BAOUDQVXJIJLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O5/c1-8-13(23)19-11-9-10-12-20-14(21-15(24)26-17(2,3)4)22-16(25)27-18(5,6)7/h8-12H2,1-7H3,(H,19,23)(H2,20,21,22,24,25).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate has a molecular weight of 386.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate is sourced from PubChem (CID 143224705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).