dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate

C51H70Cl2N16O14 — CID 121385482

IUPACdimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate
SMILESCOC(=O)C(CCCC(NC(=O)OCCOCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)OC)NC(=O)OCCOCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C51H70Cl2N16O14/c1-76-46(72)34(62-50(74)82-28-24-78-22-26-80-32-16-12-30(13-17-32)8-3-5-20-60-48(58)68-44(70)36-40(54)66-42(56)38(52)64-36)10-7-11-35(47(73)77-2)63-51(75)83-29-25-79-23-27-81-33-18-14-31(15-19-33)9-4-6-21-61-49(59)69-45(71)37-41(55)67-43(57)39(53)65-37/h12-19,34-35H,3-11,20-29H2,1-2H3,(H,62,74)(H,63,75)(H4,54,56,66)(H4,55,57,67)(H3,58,60,68,70)(H3,59,61,69,71)
InChIKeyFLPREHIPUGLUQV-UHFFFAOYSA-N
MW1202.12 g/mol
LogP2.23
Rot. Bonds34

About dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate

dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate (PubChem CID 121385482) has the molecular formula C51H70Cl2N16O14 and a molecular weight of 1202.12 g/mol. Its IUPAC name is dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate.

Molecular Properties

Compound Namedimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate
PubChem CID121385482
Molecular FormulaC51H70Cl2N16O14
Molecular Weight1202.12 g/mol
Exact Mass1200.46
IUPAC Namedimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate
SMILESCOC(=O)C(CCCC(NC(=O)OCCOCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)OC)NC(=O)OCCOCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C51H70Cl2N16O14/c1-76-46(72)34(62-50(74)82-28-24-78-22-26-80-32-16-12-30(13-17-32)8-3-5-20-60-48(58)68-44(70)36-40(54)66-42(56)38(52)64-36)10-7-11-35(47(73)77-2)63-51(75)83-29-25-79-23-27-81-33-18-14-31(15-19-33)9-4-6-21-61-49(59)69-45(71)37-41(55)67-43(57)39(53)65-37/h12-19,34-35H,3-11,20-29H2,1-2H3,(H,62,74)(H,63,75)(H4,54,56,66)(H4,55,57,67)(H3,58,60,68,70)(H3,59,61,69,71)
InChIKeyFLPREHIPUGLUQV-UHFFFAOYSA-N
XLogP2.23
TPSA456.78 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.12
LogP ≤ 52.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate?
The IUPAC name of dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate (CID 121385482) is dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate.
What is the SMILES notation for dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate?
The canonical SMILES for dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate is COC(=O)C(CCCC(NC(=O)OCCOCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)OC)NC(=O)OCCOCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate?
The InChIKey is FLPREHIPUGLUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70Cl2N16O14/c1-76-46(72)34(62-50(74)82-28-24-78-22-26-80-32-16-12-30(13-17-32)8-3-5-20-60-48(58)68-44(70)36-40(54)66-42(56)38(52)64-36)10-7-11-35(47(73)77-2)63-51(75)83-29-25-79-23-27-81-33-18-14-31(15-19-33)9-4-6-21-61-49(59)69-45(71)37-41(55)67-43(57)39(53)65-37/h12-19,34-35H,3-11,20-29H2,1-2H3,(H,62,74)(H,63,75)(H4,54,56,66)(H4,55,57,67)(H3,58,60,68,70)(H3,59,61,69,71).
What are the key properties of dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate?
dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate has a molecular weight of 1202.12 g/mol, XLogP of 2.23, 34 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-bis[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate is sourced from PubChem (CID 121385482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).