N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

C110H119N31O22S4 — CID 158017099

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 158017099) has the molecular formula C110H119N31O22S4 and a molecular weight of 2355.62 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 158017099
• Molecular Formula: C110H119N31O22S4
• Molecular Weight: 2355.62 g/mol
• Exact Mass: 2353.80
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C38H41N9O9S.C36H39N11O7S.C36H39N11O6S2/c1-6-23-31(55-19(3)41-23)35(51)44-37-43-25-15-21(33(39)49)17-27(54-14-10-13-48)29(25)46(37)11-8-9-12-47-30-26(53-5)16-22(34(40)50)18-28(30)57-38(47)45-36(52)32-24(7-2)42-20(4)56-32;1-5-22-28(54-18(3)40-22)33(51)44-36-43-25-15-21(31(38)50)17-39-32(25)47(36)11-8-7-10-46-27-24(14-20(30(37)49)16-26(27)53-13-9-12-48)42-35(46)45-34(52)29-23(6-2)41-19(4)55-29;1-5-22-28(54-18(3)40-22)33(51)44-35-42-24-14-20(30(37)49)16-26(53-13-9-12-48)27(24)46(35)10-7-8-11-47-32-25(15-21(17-39-32)31(38)50)43-36(47)45-34(52)29-23(6-2)41-19(4)55-29/h8-9,15-18,48H,6-7,10-14H2,1-5H3,(H2,39,49)(H2,40,50)(H,43,44,51);7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,45,52)(H,43,44,51);7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,44,51)(H,43,45,52)/b9-8+,45-38-;2*8-7+
• InChIKey: FFPJMFZKWYHDIB-LJJJFWMTSA-N
• XLogP: 11.83
• TPSA: 767.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 48
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2355.62
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 158017099) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is FFPJMFZKWYHDIB-LJJJFWMTSA-N. The full InChI is InChI=1S/C38H41N9O9S.C36H39N11O7S.C36H39N11O6S2/c1-6-23-31(55-19(3)41-23)35(51)44-37-43-25-15-21(33(39)49)17-27(54-14-10-13-48)29(25)46(37)11-8-9-12-47-30-26(53-5)16-22(34(40)50)18-28(30)57-38(47)45-36(52)32-24(7-2)42-20(4)56-32;1-5-22-28(54-18(3)40-22)33(51)44-36-43-25-15-21(31(38)50)17-39-32(25)47(36)11-8-7-10-46-27-24(14-20(30(37)49)16-26(27)53-13-9-12-48)42-35(46)45-34(52)29-23(6-2)41-19(4)55-29;1-5-22-28(54-18(3)40-22)33(51)44-35-42-24-14-20(30(37)49)16-26(53-13-9-12-48)27(24)46(35)10-7-8-11-47-32-25(15-21(17-39-32)31(38)50)43-36(47)45-34(52)29-23(6-2)41-19(4)55-29/h8-9,15-18,48H,6-7,10-14H2,1-5H3,(H2,39,49)(H2,40,50)(H,43,44,51);7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,45,52)(H,43,44,51);7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,44,51)(H,43,45,52)/b9-8+,45-38-;2*8-7+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 2355.62 g/mol, XLogP of 11.83, 48 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158017099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).