tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate

C63H94N12O12S4 — CID 167710261

IUPACtert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs2)cs1.C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCNC(=O)OC(C)(C)C)cs2)cs1.CC(C)(C)OC(=O)NCCCCN
InChIInChI=1S/C30H42N6O6S2.C24H32N4O4S2.C9H20N2O2/c1-8-9-14-23(38)31-17-15-24-33-21(19-43-24)25-34-20(18-44-25)22(37)13-11-10-12-16-32-26(35-27(39)41-29(2,3)4)36-28(40)42-30(5,6)7;1-5-6-11-20(30)25-14-12-21-27-18(16-33-21)22-28-17(15-34-22)19(29)10-8-7-9-13-26-23(31)32-24(2,3)4;1-9(2,3)13-8(12)11-7-5-4-6-10/h1,18-19H,9-17H2,2-7H3,(H,31,38)(H2,32,35,36,39,40);1,15-16H,6-14H2,2-4H3,(H,25,30)(H,26,31);4-7,10H2,1-3H3,(H,11,12)
InChIKeyZSLGAOAPWSPDIK-UHFFFAOYSA-N
MW1339.78 g/mol
LogP11.34
Rot. Bonds30

About tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate

tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate (PubChem CID 167710261) has the molecular formula C63H94N12O12S4 and a molecular weight of 1339.78 g/mol. Its IUPAC name is tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
PubChem CID167710261
Molecular FormulaC63H94N12O12S4
Molecular Weight1339.78 g/mol
Exact Mass1338.60
IUPAC Nametert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs2)cs1.C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCNC(=O)OC(C)(C)C)cs2)cs1.CC(C)(C)OC(=O)NCCCCN
InChIInChI=1S/C30H42N6O6S2.C24H32N4O4S2.C9H20N2O2/c1-8-9-14-23(38)31-17-15-24-33-21(19-43-24)25-34-20(18-44-25)22(37)13-11-10-12-16-32-26(35-27(39)41-29(2,3)4)36-28(40)42-30(5,6)7;1-5-6-11-20(30)25-14-12-21-27-18(16-33-21)22-28-17(15-34-22)19(29)10-8-7-9-13-26-23(31)32-24(2,3)4;1-9(2,3)13-8(12)11-7-5-4-6-10/h1,18-19H,9-17H2,2-7H3,(H,31,38)(H2,32,35,36,39,40);1,15-16H,6-14H2,2-4H3,(H,25,30)(H,26,31);4-7,10H2,1-3H3,(H,11,12)
InChIKeyZSLGAOAPWSPDIK-UHFFFAOYSA-N
XLogP11.34
TPSA335.60 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.78
LogP ≤ 511.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate
CID 167591932
tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate
CID 167591933
tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
CID 167710262
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate
CID 167710263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate (CID 167710261) is tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate is C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs2)cs1.C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCNC(=O)OC(C)(C)C)cs2)cs1.CC(C)(C)OC(=O)NCCCCN.
What is the InChIKey of tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate?
The InChIKey is ZSLGAOAPWSPDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O6S2.C24H32N4O4S2.C9H20N2O2/c1-8-9-14-23(38)31-17-15-24-33-21(19-43-24)25-34-20(18-44-25)22(37)13-11-10-12-16-32-26(35-27(39)41-29(2,3)4)36-28(40)42-30(5,6)7;1-5-6-11-20(30)25-14-12-21-27-18(16-33-21)22-28-17(15-34-22)19(29)10-8-7-9-13-26-23(31)32-24(2,3)4;1-9(2,3)13-8(12)11-7-5-4-6-10/h1,18-19H,9-17H2,2-7H3,(H,31,38)(H2,32,35,36,39,40);1,15-16H,6-14H2,2-4H3,(H,25,30)(H,26,31);4-7,10H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate?
tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate has a molecular weight of 1339.78 g/mol, XLogP of 11.34, 30 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate is sourced from PubChem (CID 167710261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).