N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C35H38N12O7 — CID 155786937

IUPACN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C35H38N12O7/c1-5-47-25(13-18(2)44-47)32(51)42-35-41-24-15-22(30(37)50)17-38-31(24)46(35)10-7-6-9-45-27-23(14-21(29(36)49)16-26(27)53-12-8-11-48)40-34(45)43-33(52)28-19(3)39-20(4)54-28/h6-7,13-17,48H,5,8-12H2,1-4H3,(H2,36,49)(H2,37,50)(H,40,43,52)(H,41,42,51)/b7-6+
InChIKeyVLTMFGPIEBQFQB-VOTSOKGWSA-N
MW738.77 g/mol
LogP2.63
Rot. Bonds15

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 155786937) has the molecular formula C35H38N12O7 and a molecular weight of 738.77 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID155786937
Molecular FormulaC35H38N12O7
Molecular Weight738.77 g/mol
Exact Mass738.30
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C35H38N12O7/c1-5-47-25(13-18(2)44-47)32(51)42-35-41-24-15-22(30(37)50)17-38-31(24)46(35)10-7-6-9-45-27-23(14-21(29(36)49)16-26(27)53-12-8-11-48)40-34(45)43-33(52)28-19(3)39-20(4)54-28/h6-7,13-17,48H,5,8-12H2,1-4H3,(H2,36,49)(H2,37,50)(H,40,43,52)(H,41,42,51)/b7-6+
InChIKeyVLTMFGPIEBQFQB-VOTSOKGWSA-N
XLogP2.63
TPSA266.22 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 155786937) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is VLTMFGPIEBQFQB-VOTSOKGWSA-N. The full InChI is InChI=1S/C35H38N12O7/c1-5-47-25(13-18(2)44-47)32(51)42-35-41-24-15-22(30(37)50)17-38-31(24)46(35)10-7-6-9-45-27-23(14-21(29(36)49)16-26(27)53-12-8-11-48)40-34(45)43-33(52)28-19(3)39-20(4)54-28/h6-7,13-17,48H,5,8-12H2,1-4H3,(H2,36,49)(H2,37,50)(H,40,43,52)(H,41,42,51)/b7-6+.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 738.77 g/mol, XLogP of 2.63, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).