(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C152H173N45O26 — CID 161261420

IUPAC(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCCO)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCO)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)ccc2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C39H46N12O7.C39H45N11O7.C38H43N11O7.C36H39N11O5/c1-6-49-28(14-21(3)46-49)36(54)44-38-42-26-16-23(34(40)52)18-30(57-13-9-12-56-5)32(26)48(38)11-8-10-25-20-58-31-19-24(35(41)53)17-27-33(31)51(25)39(43-27)45-37(55)29-15-22(4)47-50(29)7-2;1-5-48-28(13-21(3)45-48)30(52)19-33-42-26-15-23(36(40)53)17-31(56-12-8-11-51)34(26)47(33)10-7-9-25-20-57-32-18-24(37(41)54)16-27-35(32)50(25)39(43-27)44-38(55)29-14-22(4)46-49(29)6-2;1-5-47-27(12-20(3)44-47)29(51)18-32-41-25-14-22(35(39)52)16-30(55-11-10-50)33(25)46(32)9-7-8-24-19-56-31-17-23(36(40)53)15-26-34(31)49(24)38(42-26)43-37(54)28-13-21(4)45-48(28)6-2;1-5-45-27(12-19(3)42-45)29(48)17-31-39-24-14-21(33(37)49)9-10-26(24)44(31)11-7-8-23-18-52-30-16-22(34(38)50)15-25-32(30)47(23)36(40-25)41-35(51)28-13-20(4)43-46(28)6-2/h14-19,25H,6-13,20H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55);13-18,25,51H,5-12,19-20H2,1-4H3,(H2,40,53)(H2,41,54)(H,43,44,55);12-17,24,50H,5-11,18-19H2,1-4H3,(H2,39,52)(H2,40,53)(H,42,43,54);9-10,12-16,23H,5-8,11,17-18H2,1-4H3,(H2,37,49)(H2,38,50)(H,40,41,51)/t2*25-;24-;23-/m0000/s1
InChIKeyVCPFQTKISOAKEN-SBSPLVAQSA-N
MW3046.34 g/mol
LogP14.27
Rot. Bonds63

About (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 161261420) has the molecular formula C152H173N45O26 and a molecular weight of 3046.34 g/mol. Its IUPAC name is (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID161261420
Molecular FormulaC152H173N45O26
Molecular Weight3046.34 g/mol
Exact Mass3044.36
IUPAC Name(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCCO)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCO)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)ccc2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C39H46N12O7.C39H45N11O7.C38H43N11O7.C36H39N11O5/c1-6-49-28(14-21(3)46-49)36(54)44-38-42-26-16-23(34(40)52)18-30(57-13-9-12-56-5)32(26)48(38)11-8-10-25-20-58-31-19-24(35(41)53)17-27-33(31)51(25)39(43-27)45-37(55)29-15-22(4)47-50(29)7-2;1-5-48-28(13-21(3)45-48)30(52)19-33-42-26-15-23(36(40)53)17-31(56-12-8-11-51)34(26)47(33)10-7-9-25-20-57-32-18-24(37(41)54)16-27-35(32)50(25)39(43-27)44-38(55)29-14-22(4)46-49(29)6-2;1-5-47-27(12-20(3)44-47)29(51)18-32-41-25-14-22(35(39)52)16-30(55-11-10-50)33(25)46(32)9-7-8-24-19-56-31-17-23(36(40)53)15-26-34(31)49(24)38(42-26)43-37(54)28-13-21(4)45-48(28)6-2;1-5-45-27(12-19(3)42-45)29(48)17-31-39-24-14-21(33(37)49)9-10-26(24)44(31)11-7-8-23-18-52-30-16-22(34(38)50)15-25-32(30)47(23)36(40-25)41-35(51)28-13-20(4)43-46(28)6-2/h14-19,25H,6-13,20H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55);13-18,25,51H,5-12,19-20H2,1-4H3,(H2,40,53)(H2,41,54)(H,43,44,55);12-17,24,50H,5-11,18-19H2,1-4H3,(H2,39,52)(H2,40,53)(H,42,43,54);9-10,12-16,23H,5-8,11,17-18H2,1-4H3,(H2,37,49)(H2,38,50)(H,40,41,51)/t2*25-;24-;23-/m0000/s1
InChIKeyVCPFQTKISOAKEN-SBSPLVAQSA-N
XLogP14.27
TPSA940.85 Ų
H-Bond Donors15
H-Bond Acceptors58
Rotatable Bonds63
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003046.34
LogP ≤ 514.27
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 161261420) is (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCCO)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCO)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)ccc2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.
What is the InChIKey of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is VCPFQTKISOAKEN-SBSPLVAQSA-N. The full InChI is InChI=1S/C39H46N12O7.C39H45N11O7.C38H43N11O7.C36H39N11O5/c1-6-49-28(14-21(3)46-49)36(54)44-38-42-26-16-23(34(40)52)18-30(57-13-9-12-56-5)32(26)48(38)11-8-10-25-20-58-31-19-24(35(41)53)17-27-33(31)51(25)39(43-27)45-37(55)29-15-22(4)47-50(29)7-2;1-5-48-28(13-21(3)45-48)30(52)19-33-42-26-15-23(36(40)53)17-31(56-12-8-11-51)34(26)47(33)10-7-9-25-20-57-32-18-24(37(41)54)16-27-35(32)50(25)39(43-27)44-38(55)29-14-22(4)46-49(29)6-2;1-5-47-27(12-20(3)44-47)29(51)18-32-41-25-14-22(35(39)52)16-30(55-11-10-50)33(25)46(32)9-7-8-24-19-56-31-17-23(36(40)53)15-26-34(31)49(24)38(42-26)43-37(54)28-13-21(4)45-48(28)6-2;1-5-45-27(12-19(3)42-45)29(48)17-31-39-24-14-21(33(37)49)9-10-26(24)44(31)11-7-8-23-18-52-30-16-22(34(38)50)15-25-32(30)47(23)36(40-25)41-35(51)28-13-20(4)43-46(28)6-2/h14-19,25H,6-13,20H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55);13-18,25,51H,5-12,19-20H2,1-4H3,(H2,40,53)(H2,41,54)(H,43,44,55);12-17,24,50H,5-11,18-19H2,1-4H3,(H2,39,52)(H2,40,53)(H,42,43,54);9-10,12-16,23H,5-8,11,17-18H2,1-4H3,(H2,37,49)(H2,38,50)(H,40,41,51)/t2*25-;24-;23-/m0000/s1.
What are the key properties of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 3046.34 g/mol, XLogP of 14.27, 63 rotatable bonds, 15 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 161261420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).