tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C26H49N7O8 — CID 11227088

IUPACtert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCNCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H49N7O8/c1-23(2,3)38-19(34)30-17(31-20(35)39-24(4,5)6)28-15-13-27-14-16-29-18(32-21(36)40-25(7,8)9)33-22(37)41-26(10,11)12/h27H,13-16H2,1-12H3,(H2,28,30,31,34,35)(H2,29,32,33,36,37)
InChIKeyOSKTYYJHHYTKMB-UHFFFAOYSA-N
MW587.72 g/mol
LogP3.39
Rot. Bonds6

About tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 11227088) has the molecular formula C26H49N7O8 and a molecular weight of 587.72 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID11227088
Molecular FormulaC26H49N7O8
Molecular Weight587.72 g/mol
Exact Mass587.36
IUPAC Nametert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCNCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H49N7O8/c1-23(2,3)38-19(34)30-17(31-20(35)39-24(4,5)6)28-15-13-27-14-16-29-18(32-21(36)40-25(7,8)9)33-22(37)41-26(10,11)12/h27H,13-16H2,1-12H3,(H2,28,30,31,34,35)(H2,29,32,33,36,37)
InChIKeyOSKTYYJHHYTKMB-UHFFFAOYSA-N
XLogP3.39
TPSA190.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

Analyze tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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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
2-(2-Aminoethyl)-1,3-di-Boc-guanidine
CID 10990304
tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 176536214
tert-butyl N-[N'-[3-(diethylamino)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9947684
N,N'-[(4-Iminobutyl)carbgonimidoyl]bis-C,C'-bis(1,1-dimethylethyl) Ester Carbamic Acid
CID 10616439
C,C'-Bis(1,1-dimethylethyl) N,N'-[(5-Aminopentyl)carbonimidoyl]bis[carbamate]
CID 11013360
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
CID 54543572
tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58789948
[tert-Butoxycarbonylimino(piperazin-1-yl)methyl]carbamic acid tert-butyl ester
CID 68635492
tert-butyl N-[[4-aminobutyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 88163358
tert-butyl N-[N'-(2-aminoethyl)carbamimidoyl]carbamate
CID 89954187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCNCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is OSKTYYJHHYTKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N7O8/c1-23(2,3)38-19(34)30-17(31-20(35)39-24(4,5)6)28-15-13-27-14-16-29-18(32-21(36)40-25(7,8)9)33-22(37)41-26(10,11)12/h27H,13-16H2,1-12H3,(H2,28,30,31,34,35)(H2,29,32,33,36,37).
What are the key properties of tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 587.72 g/mol, XLogP of 3.39, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 11227088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).