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

C50H74Cl2N18O10 — CID 121478469

IUPAC3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCC(CCc1ccc(OCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOc2ccc(CCC(C)/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C50H74Cl2N18O10/c1-31(63-47(57)69-45(71)37-41(53)67-43(55)39(51)65-37)5-7-33-9-13-35(14-10-33)79-29-27-77-25-23-75-21-19-61-49(73)59-17-3-4-18-60-50(74)62-20-22-76-24-26-78-28-30-80-36-15-11-34(12-16-36)8-6-32(2)64-48(58)70-46(72)38-42(54)68-44(56)40(52)66-38/h9-16,31-32H,3-8,17-30H2,1-2H3,(H4,53,55,67)(H4,54,56,68)(H2,59,61,73)(H2,60,62,74)(H3,57,63,69,71)(H3,58,64,70,72)
InChIKeyIHLQCTFGQAVCRX-UHFFFAOYSA-N
MW1158.16 g/mol
LogP1.94
Rot. Bonds35

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

3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 121478469) has the molecular formula C50H74Cl2N18O10 and a molecular weight of 1158.16 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID121478469
Molecular FormulaC50H74Cl2N18O10
Molecular Weight1158.16 g/mol
Exact Mass1156.52
IUPAC Name3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCC(CCc1ccc(OCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOc2ccc(CCC(C)/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C50H74Cl2N18O10/c1-31(63-47(57)69-45(71)37-41(53)67-43(55)39(51)65-37)5-7-33-9-13-35(14-10-33)79-29-27-77-25-23-75-21-19-61-49(73)59-17-3-4-18-60-50(74)62-20-22-76-24-26-78-28-30-80-36-15-11-34(12-16-36)8-6-32(2)64-48(58)70-46(72)38-42(54)68-44(56)40(52)66-38/h9-16,31-32H,3-8,17-30H2,1-2H3,(H4,53,55,67)(H4,54,56,68)(H2,59,61,73)(H2,60,62,74)(H3,57,63,69,71)(H3,58,64,70,72)
InChIKeyIHLQCTFGQAVCRX-UHFFFAOYSA-N
XLogP1.94
TPSA428.24 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.16
LogP ≤ 51.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

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 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 121478469) is 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CC(CCc1ccc(OCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOc2ccc(CCC(C)/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is IHLQCTFGQAVCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74Cl2N18O10/c1-31(63-47(57)69-45(71)37-41(53)67-43(55)39(51)65-37)5-7-33-9-13-35(14-10-33)79-29-27-77-25-23-75-21-19-61-49(73)59-17-3-4-18-60-50(74)62-20-22-76-24-26-78-28-30-80-36-15-11-34(12-16-36)8-6-32(2)64-48(58)70-46(72)38-42(54)68-44(56)40(52)66-38/h9-16,31-32H,3-8,17-30H2,1-2H3,(H4,53,55,67)(H4,54,56,68)(H2,59,61,73)(H2,60,62,74)(H3,57,63,69,71)(H3,58,64,70,72).
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 1158.16 g/mol, XLogP of 1.94, 35 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[4-[2-[2-[2-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butan-2-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 121478469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).