tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate

C55H80Cl2N16O13 — CID 121382634

IUPACtert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\NC(=O)OC(C)(C)C)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C55H80Cl2N16O13/c1-54(2,3)85-52(77)72-49(70-47(74)39-43(58)68-45(60)41(56)66-39)62-21-9-7-11-35-13-17-37(18-14-35)83-33-31-81-29-27-79-25-23-64-51(76)65-24-26-80-28-30-82-32-34-84-38-19-15-36(16-20-38)12-8-10-22-63-50(73-53(78)86-55(4,5)6)71-48(75)40-44(59)69-46(61)42(57)67-40/h13-20H,7-12,21-34H2,1-6H3,(H4,58,60,68)(H4,59,61,69)(H2,64,65,76)(H2,62,70,72,74,77)(H2,63,71,73,75,78)
InChIKeyFRAVQESBLCWQBB-UHFFFAOYSA-N
MW1244.25 g/mol
LogP4.99
Rot. Bonds32

About tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate

tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate (PubChem CID 121382634) has the molecular formula C55H80Cl2N16O13 and a molecular weight of 1244.25 g/mol. Its IUPAC name is tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate
PubChem CID121382634
Molecular FormulaC55H80Cl2N16O13
Molecular Weight1244.25 g/mol
Exact Mass1242.55
IUPAC Nametert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\NC(=O)OC(C)(C)C)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C55H80Cl2N16O13/c1-54(2,3)85-52(77)72-49(70-47(74)39-43(58)68-45(60)41(56)66-39)62-21-9-7-11-35-13-17-37(18-14-35)83-33-31-81-29-27-79-25-23-64-51(76)65-24-26-80-28-30-82-32-34-84-38-19-15-36(16-20-38)12-8-10-22-63-50(73-53(78)86-55(4,5)6)71-48(75)40-44(59)69-46(61)42(57)67-40/h13-20H,7-12,21-34H2,1-6H3,(H4,58,60,68)(H4,59,61,69)(H2,64,65,76)(H2,62,70,72,74,77)(H2,63,71,73,75,78)
InChIKeyFRAVQESBLCWQBB-UHFFFAOYSA-N
XLogP4.99
TPSA411.73 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.25
LogP ≤ 54.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

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'}

Analyze tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate (CID 121382634) is tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\NC(=O)OC(C)(C)C)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate?
The InChIKey is FRAVQESBLCWQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80Cl2N16O13/c1-54(2,3)85-52(77)72-49(70-47(74)39-43(58)68-45(60)41(56)66-39)62-21-9-7-11-35-13-17-37(18-14-35)83-33-31-81-29-27-79-25-23-64-51(76)65-24-26-80-28-30-82-32-34-84-38-19-15-36(16-20-38)12-8-10-22-63-50(73-53(78)86-55(4,5)6)71-48(75)40-44(59)69-46(61)42(57)67-40/h13-20H,7-12,21-34H2,1-6H3,(H4,58,60,68)(H4,59,61,69)(H2,64,65,76)(H2,62,70,72,74,77)(H2,63,71,73,75,78).
What are the key properties of tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate?
tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate has a molecular weight of 1244.25 g/mol, XLogP of 4.99, 32 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate is sourced from PubChem (CID 121382634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).