2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane

C163H222Cl6N34O38 — CID 157381381

IUPAC2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane
SMILESC.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NC(CCCC(NC(=O)OCCOCCOc2ccc(CCCCC/C(CC(=O)c3nc(Cl)c(N)nc3N)=N\[H])cc2)C(=O)O)C(=O)O)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NC(CCCC(NC(=O)OCCOCCOc2ccc(CCCCC/C(CC(=O)c3nc(Cl)c(N)nc3N)=N\[H])cc2)C(=O)OC)C(=O)OC)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NCCCCCCCC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N
InChIInChI=1S/C56H75Cl2N11O14.C54H71Cl2N11O14.C52H72Cl2N12O10.CH4/c1-35-48(57)67-46(50(61)64-35)44(70)33-38(59)13-8-4-6-11-36-17-21-40(22-18-36)80-29-25-78-27-31-82-55(74)65-42(53(72)76-2)15-10-16-43(54(73)77-3)66-56(75)83-32-28-79-26-30-81-41-23-19-37(20-24-41)12-7-5-9-14-39(60)34-45(71)47-51(62)69-52(63)49(58)68-47;1-33-46(55)65-44(48(59)62-33)42(68)31-36(57)11-6-2-4-9-34-15-19-38(20-16-34)78-27-23-76-25-29-80-53(74)63-40(51(70)71)13-8-14-41(52(72)73)64-54(75)81-30-26-77-24-28-79-39-21-17-35(18-22-39)10-5-3-7-12-37(58)32-43(69)45-49(60)67-50(61)47(56)66-45;1-35-45(53)63-43(47(56)62-35)41(67)34-38(55)14-7-5-6-12-36-16-20-39(21-17-36)74-31-27-72-29-33-76-52(70)61-25-10-4-2-3-8-15-42(68)75-32-28-71-26-30-73-40-22-18-37(19-23-40)13-9-11-24-60-51(59)66-50(69)44-48(57)65-49(58)46(54)64-44;/h17-24,42-43,59-60H,4-16,25-34H2,1-3H3,(H2,61,64)(H,65,74)(H,66,75)(H4,62,63,69);15-22,40-41,57-58H,2-14,23-32H2,1H3,(H2,59,62)(H,63,74)(H,64,75)(H,70,71)(H,72,73)(H4,60,61,67);16-23,55H,2-15,24-34H2,1H3,(H2,56,62)(H,61,70)(H4,57,58,65)(H3,59,60,66,69);1H4/b59-38-,60-39+;57-36-,58-37+;55-38-;
InChIKeyBKXQQLYISOAOAV-HOMZSOBXSA-N
MW3478.49 g/mol
LogP22.89
Rot. Bonds117

About 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane

2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane (PubChem CID 157381381) has the molecular formula C163H222Cl6N34O38 and a molecular weight of 3478.49 g/mol. Its IUPAC name is 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane.

Molecular Properties

Compound Name2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane
PubChem CID157381381
Molecular FormulaC163H222Cl6N34O38
Molecular Weight3478.49 g/mol
Exact Mass3473.46
IUPAC Name2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane
SMILESC.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NC(CCCC(NC(=O)OCCOCCOc2ccc(CCCCC/C(CC(=O)c3nc(Cl)c(N)nc3N)=N\[H])cc2)C(=O)O)C(=O)O)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NC(CCCC(NC(=O)OCCOCCOc2ccc(CCCCC/C(CC(=O)c3nc(Cl)c(N)nc3N)=N\[H])cc2)C(=O)OC)C(=O)OC)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NCCCCCCCC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N
InChIInChI=1S/C56H75Cl2N11O14.C54H71Cl2N11O14.C52H72Cl2N12O10.CH4/c1-35-48(57)67-46(50(61)64-35)44(70)33-38(59)13-8-4-6-11-36-17-21-40(22-18-36)80-29-25-78-27-31-82-55(74)65-42(53(72)76-2)15-10-16-43(54(73)77-3)66-56(75)83-32-28-79-26-30-81-41-23-19-37(20-24-41)12-7-5-9-14-39(60)34-45(71)47-51(62)69-52(63)49(58)68-47;1-33-46(55)65-44(48(59)62-33)42(68)31-36(57)11-6-2-4-9-34-15-19-38(20-16-34)78-27-23-76-25-29-80-53(74)63-40(51(70)71)13-8-14-41(52(72)73)64-54(75)81-30-26-77-24-28-79-39-21-17-35(18-22-39)10-5-3-7-12-37(58)32-43(69)45-49(60)67-50(61)47(56)66-45;1-35-45(53)63-43(47(56)62-35)41(67)34-38(55)14-7-5-6-12-36-16-20-39(21-17-36)74-31-27-72-29-33-76-52(70)61-25-10-4-2-3-8-15-42(68)75-32-28-71-26-30-73-40-22-18-37(19-23-40)13-9-11-24-60-51(59)66-50(69)44-48(57)65-49(58)46(54)64-44;/h17-24,42-43,59-60H,4-16,25-34H2,1-3H3,(H2,61,64)(H,65,74)(H,66,75)(H4,62,63,69);15-22,40-41,57-58H,2-14,23-32H2,1H3,(H2,59,62)(H,63,74)(H,64,75)(H,70,71)(H,72,73)(H4,60,61,67);16-23,55H,2-15,24-34H2,1H3,(H2,56,62)(H,61,70)(H4,57,58,65)(H3,59,60,66,69);1H4/b59-38-,60-39+;57-36-,58-37+;55-38-;
InChIKeyBKXQQLYISOAOAV-HOMZSOBXSA-N
XLogP22.89
TPSA1116.85 Ų
H-Bond Donors23
H-Bond Acceptors63
Rotatable Bonds117
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003478.49
LogP ≤ 522.89
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1063

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'}

Analyze 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane?
The IUPAC name of 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane (CID 157381381) is 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane.
What is the SMILES notation for 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane?
The canonical SMILES for 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane is C.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NC(CCCC(NC(=O)OCCOCCOc2ccc(CCCCC/C(CC(=O)c3nc(Cl)c(N)nc3N)=N\[H])cc2)C(=O)O)C(=O)O)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NC(CCCC(NC(=O)OCCOCCOc2ccc(CCCCC/C(CC(=O)c3nc(Cl)c(N)nc3N)=N\[H])cc2)C(=O)OC)C(=O)OC)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOC(=O)NCCCCCCCC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.
What is the InChIKey of 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane?
The InChIKey is BKXQQLYISOAOAV-HOMZSOBXSA-N. The full InChI is InChI=1S/C56H75Cl2N11O14.C54H71Cl2N11O14.C52H72Cl2N12O10.CH4/c1-35-48(57)67-46(50(61)64-35)44(70)33-38(59)13-8-4-6-11-36-17-21-40(22-18-36)80-29-25-78-27-31-82-55(74)65-42(53(72)76-2)15-10-16-43(54(73)77-3)66-56(75)83-32-28-79-26-30-81-41-23-19-37(20-24-41)12-7-5-9-14-39(60)34-45(71)47-51(62)69-52(63)49(58)68-47;1-33-46(55)65-44(48(59)62-33)42(68)31-36(57)11-6-2-4-9-34-15-19-38(20-16-34)78-27-23-76-25-29-80-53(74)63-40(51(70)71)13-8-14-41(52(72)73)64-54(75)81-30-26-77-24-28-79-39-21-17-35(18-22-39)10-5-3-7-12-37(58)32-43(69)45-49(60)67-50(61)47(56)66-45;1-35-45(53)63-43(47(56)62-35)41(67)34-38(55)14-7-5-6-12-36-16-20-39(21-17-36)74-31-27-72-29-33-76-52(70)61-25-10-4-2-3-8-15-42(68)75-32-28-71-26-30-73-40-22-18-37(19-23-40)13-9-11-24-60-51(59)66-50(69)44-48(57)65-49(58)46(54)64-44;/h17-24,42-43,59-60H,4-16,25-34H2,1-3H3,(H2,61,64)(H,65,74)(H,66,75)(H4,62,63,69);15-22,40-41,57-58H,2-14,23-32H2,1H3,(H2,59,62)(H,63,74)(H,64,75)(H,70,71)(H,72,73)(H4,60,61,67);16-23,55H,2-15,24-34H2,1H3,(H2,56,62)(H,61,70)(H4,57,58,65)(H3,59,60,66,69);1H4/b59-38-,60-39+;57-36-,58-37+;55-38-;.
What are the key properties of 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane?
2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane has a molecular weight of 3478.49 g/mol, XLogP of 22.89, 117 rotatable bonds, 23 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioic acid;2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 8-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]octanoate;dimethyl 2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate;methane is sourced from PubChem (CID 157381381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).