tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate

C26H50N6O8 — CID 54543572

IUPACtert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
SMILESCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=NCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O4.C12H22N2O4/c1-13(2,3)21-11(19)17-10(16-9-7-8-15)18-12(20)22-14(4,5)6;1-8(13-9(15)17-11(2,3)4)14-10(16)18-12(5,6)7/h7-9,15H2,1-6H3,(H2,16,17,18,19,20);1-7H3,(H,13,14,15,16)
InChIKeyZEYWGSKNYLASHZ-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate

tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate (PubChem CID 54543572) has the molecular formula C26H50N6O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
PubChem CID54543572
Molecular FormulaC26H50N6O8
Molecular Weight574.72 g/mol
Exact Mass574.37
IUPAC Nametert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
SMILESCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=NCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O4.C12H22N2O4/c1-13(2,3)21-11(19)17-10(16-9-7-8-15)18-12(20)22-14(4,5)6;1-8(13-9(15)17-11(2,3)4)14-10(16)18-12(5,6)7/h7-9,15H2,1-6H3,(H2,16,17,18,19,20);1-7H3,(H,13,14,15,16)
InChIKeyZEYWGSKNYLASHZ-UHFFFAOYSA-N
XLogP4.61
TPSA192.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Carbamic acid, N,N inverted exclamation marka-[(3-aminopropyl)carbonimidoyl]bis-, C,C inverted exclamation marka-bis(1,1-dimethylethyl) ester
CID 10519491
tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
CID 15311267
tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;ethanimidamide
CID 53706491
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-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypropyl]-C-methylcarbonimidoyl]carbamate
CID 124088315
tert-butyl N-[N'-[3-(3-aminopropylamino)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 132043390
tert-butyl N-[N'-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139551234
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
CID 143224699
tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]carbamate
CID 169912041
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11227088
tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 24749691
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]carbamate
CID 101748017

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate (CID 54543572) is tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate is CC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=NCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?
The InChIKey is ZEYWGSKNYLASHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4.C12H22N2O4/c1-13(2,3)21-11(19)17-10(16-9-7-8-15)18-12(20)22-14(4,5)6;1-8(13-9(15)17-11(2,3)4)14-10(16)18-12(5,6)7/h7-9,15H2,1-6H3,(H2,16,17,18,19,20);1-7H3,(H,13,14,15,16).
What are the key properties of tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?
tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate has a molecular weight of 574.72 g/mol, XLogP of 4.61, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate is sourced from PubChem (CID 54543572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).