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

C56H82Cl2N18O12 — CID 121385781

IUPACtert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCNC(=O)NCCCCNC(=O)NCCOCCOc2ccc(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/C56H82Cl2N18O12/c1-55(2,3)87-53(81)75-49(73-47(77)39-43(59)71-45(61)41(57)69-39)63-23-9-7-13-35-15-19-37(20-16-35)85-33-31-83-29-27-67-51(79)65-25-11-12-26-66-52(80)68-28-30-84-32-34-86-38-21-17-36(18-22-38)14-8-10-24-64-50(76-54(82)88-56(4,5)6)74-48(78)40-44(60)72-46(62)42(58)70-40/h15-22H,7-14,23-34H2,1-6H3,(H4,59,61,71)(H4,60,62,72)(H2,65,67,79)(H2,66,68,80)(H2,63,73,75,77,81)(H2,64,74,76,78,82)
InChIKeyBZHRAWHUKKCFGX-UHFFFAOYSA-N
MW1270.29 g/mol
LogP5.04
Rot. Bonds31

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

tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate (PubChem CID 121385781) has the molecular formula C56H82Cl2N18O12 and a molecular weight of 1270.29 g/mol. Its IUPAC name is tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate
PubChem CID121385781
Molecular FormulaC56H82Cl2N18O12
Molecular Weight1270.29 g/mol
Exact Mass1268.57
IUPAC Nametert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCNC(=O)NCCCCNC(=O)NCCOCCOc2ccc(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/C56H82Cl2N18O12/c1-55(2,3)87-53(81)75-49(73-47(77)39-43(59)71-45(61)41(57)69-39)63-23-9-7-13-35-15-19-37(20-16-35)85-33-31-83-29-27-67-51(79)65-25-11-12-26-66-52(80)68-28-30-84-32-34-86-38-21-17-36(18-22-38)14-8-10-24-64-50(76-54(82)88-56(4,5)6)74-48(78)40-44(60)72-46(62)42(58)70-40/h15-22H,7-14,23-34H2,1-6H3,(H4,59,61,71)(H4,60,62,72)(H2,65,67,79)(H2,66,68,80)(H2,63,73,75,77,81)(H2,64,74,76,78,82)
InChIKeyBZHRAWHUKKCFGX-UHFFFAOYSA-N
XLogP5.04
TPSA434.40 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001270.29
LogP ≤ 55.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

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-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate (CID 121385781) is tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\CCCCc1ccc(OCCOCCNC(=O)NCCCCNC(=O)NCCOCCOc2ccc(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-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate?
The InChIKey is BZHRAWHUKKCFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82Cl2N18O12/c1-55(2,3)87-53(81)75-49(73-47(77)39-43(59)71-45(61)41(57)69-39)63-23-9-7-13-35-15-19-37(20-16-35)85-33-31-83-29-27-67-51(79)65-25-11-12-26-66-52(80)68-28-30-84-32-34-86-38-21-17-36(18-22-38)14-8-10-24-64-50(76-54(82)88-56(4,5)6)74-48(78)40-44(60)72-46(62)42(58)70-40/h15-22H,7-14,23-34H2,1-6H3,(H4,59,61,71)(H4,60,62,72)(H2,65,67,79)(H2,66,68,80)(H2,63,73,75,77,81)(H2,64,74,76,78,82).
What are the key properties of tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate?
tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate has a molecular weight of 1270.29 g/mol, XLogP of 5.04, 31 rotatable bonds, 12 hydrogen bond donors, and 22 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-[4-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate is sourced from PubChem (CID 121385781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).