N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C43H45N11O9 — CID 171844164

IUPACN-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCn3c(=O)n(C4CCCC(=O)NC4=O)c4ccccc43)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC3CC3)c2)n1
InChIInChI=1S/C43H45N11O9/c44-38(56)37-30(48-40(58)31-25-63-42(49-31)28-14-15-45-35(22-28)47-23-26-8-9-26)24-53(51-37)29-12-10-27(11-13-29)39(57)46-16-18-61-20-21-62-19-17-52-32-4-1-2-5-33(32)54(43(52)60)34-6-3-7-36(55)50-41(34)59/h1-2,4-5,10-15,22,24-26,34H,3,6-9,16-21,23H2,(H2,44,56)(H,45,47)(H,46,57)(H,48,58)(H,50,55,59)
InChIKeyXOFMWXDLWVNRMQ-UHFFFAOYSA-N
MW859.90 g/mol
LogP3.04
Rot. Bonds19

About N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 171844164) has the molecular formula C43H45N11O9 and a molecular weight of 859.90 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID171844164
Molecular FormulaC43H45N11O9
Molecular Weight859.90 g/mol
Exact Mass859.34
IUPAC NameN-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCn3c(=O)n(C4CCCC(=O)NC4=O)c4ccccc43)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC3CC3)c2)n1
InChIInChI=1S/C43H45N11O9/c44-38(56)37-30(48-40(58)31-25-63-42(49-31)28-14-15-45-35(22-28)47-23-26-8-9-26)24-53(51-37)29-12-10-27(11-13-29)39(57)46-16-18-61-20-21-62-19-17-52-32-4-1-2-5-33(32)54(43(52)60)34-6-3-7-36(55)50-41(34)59/h1-2,4-5,10-15,22,24-26,34H,3,6-9,16-21,23H2,(H2,44,56)(H,45,47)(H,46,57)(H,48,58)(H,50,55,59)
InChIKeyXOFMWXDLWVNRMQ-UHFFFAOYSA-N
XLogP3.04
TPSA261.62 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.90
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 171844164) is N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCn3c(=O)n(C4CCCC(=O)NC4=O)c4ccccc43)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC3CC3)c2)n1.
What is the InChIKey of N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is XOFMWXDLWVNRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N11O9/c44-38(56)37-30(48-40(58)31-25-63-42(49-31)28-14-15-45-35(22-28)47-23-26-8-9-26)24-53(51-37)29-12-10-27(11-13-29)39(57)46-16-18-61-20-21-62-19-17-52-32-4-1-2-5-33(32)54(43(52)60)34-6-3-7-36(55)50-41(34)59/h1-2,4-5,10-15,22,24-26,34H,3,6-9,16-21,23H2,(H2,44,56)(H,45,47)(H,46,57)(H,48,58)(H,50,55,59).
What are the key properties of N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 859.90 g/mol, XLogP of 3.04, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,7-dioxoazepan-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171844164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).