4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide

C45H52ClN9O12 — CID 162366969

IUPAC4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide
SMILESCN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3
InChIInChI=1S/C45H52ClN9O12/c1-52-37(58)10-6-27-22-28-23-34(40(27)52)67-21-19-65-26-29-25-53(13-14-54(29)45-48-24-31(46)41(49-28)51-45)38(59)11-9-35(56)47-12-3-15-63-16-17-64-18-20-66-33-5-2-4-30-39(33)44(62)55(43(30)61)32-7-8-36(57)50-42(32)60/h2,4-5,22-24,29,32H,3,6-21,25-26H2,1H3,(H,47,56)(H,48,49,51)(H,50,57,60)/t29-,32?/m1/s1
InChIKeyYQWUMLVLLIWGQJ-UYEDPJPISA-N
MW946.41 g/mol
LogP2.01
Rot. Bonds15

About 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide

4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide (PubChem CID 162366969) has the molecular formula C45H52ClN9O12 and a molecular weight of 946.41 g/mol. Its IUPAC name is 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide
PubChem CID162366969
Molecular FormulaC45H52ClN9O12
Molecular Weight946.41 g/mol
Exact Mass945.34
IUPAC Name4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide
SMILESCN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3
InChIInChI=1S/C45H52ClN9O12/c1-52-37(58)10-6-27-22-28-23-34(40(27)52)67-21-19-65-26-29-25-53(13-14-54(29)45-48-24-31(46)41(49-28)51-45)38(59)11-9-35(56)47-12-3-15-63-16-17-64-18-20-66-33-5-2-4-30-39(33)44(62)55(43(30)61)32-7-8-36(57)50-42(32)60/h2,4-5,22-24,29,32H,3,6-21,25-26H2,1H3,(H,47,56)(H,48,49,51)(H,50,57,60)/t29-,32?/m1/s1
InChIKeyYQWUMLVLLIWGQJ-UYEDPJPISA-N
XLogP2.01
TPSA240.47 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.41
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide?
The IUPAC name of 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide (CID 162366969) is 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide.
What is the SMILES notation for 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide?
The canonical SMILES for 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide is CN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3.
What is the InChIKey of 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide?
The InChIKey is YQWUMLVLLIWGQJ-UYEDPJPISA-N. The full InChI is InChI=1S/C45H52ClN9O12/c1-52-37(58)10-6-27-22-28-23-34(40(27)52)67-21-19-65-26-29-25-53(13-14-54(29)45-48-24-31(46)41(49-28)51-45)38(59)11-9-35(56)47-12-3-15-63-16-17-64-18-20-66-33-5-2-4-30-39(33)44(62)55(43(30)61)32-7-8-36(57)50-42(32)60/h2,4-5,22-24,29,32H,3,6-21,25-26H2,1H3,(H,47,56)(H,48,49,51)(H,50,57,60)/t29-,32?/m1/s1.
What are the key properties of 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide?
4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide has a molecular weight of 946.41 g/mol, XLogP of 2.01, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]-4-oxobutanamide is sourced from PubChem (CID 162366969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).