N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C45H46N10O10 — CID 138727133

IUPACN-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C45H46N10O10/c1-53(16-18-64-20-19-63-17-2-3-26-6-11-31-32(21-26)45(62)55(44(31)61)35-12-13-37(56)51-41(35)59)43(60)28-7-9-30(10-8-28)54-24-33(38(52-54)39(46)57)49-40(58)34-25-65-42(50-34)29-14-15-47-36(22-29)48-23-27-4-5-27/h6-11,14-15,21-22,24-25,27,35H,2-5,12-13,16-20,23H2,1H3,(H2,46,57)(H,47,48)(H,49,58)(H,51,56,59)
InChIKeyBGKCCQJEDNCIEQ-UHFFFAOYSA-N
MW886.92 g/mol
LogP3.23
Rot. Bonds20

About N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727133) has the molecular formula C45H46N10O10 and a molecular weight of 886.92 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138727133
Molecular FormulaC45H46N10O10
Molecular Weight886.92 g/mol
Exact Mass886.34
IUPAC NameN-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C45H46N10O10/c1-53(16-18-64-20-19-63-17-2-3-26-6-11-31-32(21-26)45(62)55(44(31)61)35-12-13-37(56)51-41(35)59)43(60)28-7-9-30(10-8-28)54-24-33(38(52-54)39(46)57)49-40(58)34-25-65-42(50-34)29-14-15-47-36(22-29)48-23-27-4-5-27/h6-11,14-15,21-22,24-25,27,35H,2-5,12-13,16-20,23H2,1H3,(H2,46,57)(H,47,48)(H,49,58)(H,51,56,59)
InChIKeyBGKCCQJEDNCIEQ-UHFFFAOYSA-N
XLogP3.23
TPSA263.28 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.92
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727133) is N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(N)=O)n2)cc1.
What is the InChIKey of N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is BGKCCQJEDNCIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N10O10/c1-53(16-18-64-20-19-63-17-2-3-26-6-11-31-32(21-26)45(62)55(44(31)61)35-12-13-37(56)51-41(35)59)43(60)28-7-9-30(10-8-28)54-24-33(38(52-54)39(46)57)49-40(58)34-25-65-42(50-34)29-14-15-47-36(22-29)48-23-27-4-5-27/h6-11,14-15,21-22,24-25,27,35H,2-5,12-13,16-20,23H2,1H3,(H2,46,57)(H,47,48)(H,49,58)(H,51,56,59).
What are the key properties of N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 886.92 g/mol, XLogP of 3.23, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).