2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide

C42H51N3O7 — CID 145016753

IUPAC2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide
SMILESCNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc(c(NC(=O)C(C)(C)C)cc1OC)C[C@@H]1NCCc3cc(OC)c(OC)c(c31)O2
InChIInChI=1S/C42H51N3O7/c1-42(2,3)41(46)45-31-24-34(48-6)35-23-29(31)19-32-38-28(16-18-44-32)22-37(49-7)39(50-8)40(38)52-36-21-26(27(15-17-43-4)20-33(36)47-5)12-9-25-10-13-30(51-35)14-11-25/h10-11,13-14,20-24,32,43-44H,9,12,15-19H2,1-8H3,(H,45,46)/t32-/m0/s1
InChIKeyWURVVGGAXUXTRO-YTTGMZPUSA-N
MW709.88 g/mol
LogP7.58
Rot. Bonds8

About 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide

2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide (PubChem CID 145016753) has the molecular formula C42H51N3O7 and a molecular weight of 709.88 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide
PubChem CID145016753
Molecular FormulaC42H51N3O7
Molecular Weight709.88 g/mol
Exact Mass709.37
IUPAC Name2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide
SMILESCNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc(c(NC(=O)C(C)(C)C)cc1OC)C[C@@H]1NCCc3cc(OC)c(OC)c(c31)O2
InChIInChI=1S/C42H51N3O7/c1-42(2,3)41(46)45-31-24-34(48-6)35-23-29(31)19-32-38-28(16-18-44-32)22-37(49-7)39(50-8)40(38)52-36-21-26(27(15-17-43-4)20-33(36)47-5)12-9-25-10-13-30(51-35)14-11-25/h10-11,13-14,20-24,32,43-44H,9,12,15-19H2,1-8H3,(H,45,46)/t32-/m0/s1
InChIKeyWURVVGGAXUXTRO-YTTGMZPUSA-N
XLogP7.58
TPSA108.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.88
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide (CID 145016753) is 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide is CNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc(c(NC(=O)C(C)(C)C)cc1OC)C[C@@H]1NCCc3cc(OC)c(OC)c(c31)O2.
What is the InChIKey of 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide?
The InChIKey is WURVVGGAXUXTRO-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H51N3O7/c1-42(2,3)41(46)45-31-24-34(48-6)35-23-29(31)19-32-38-28(16-18-44-32)22-37(49-7)39(50-8)40(38)52-36-21-26(27(15-17-43-4)20-33(36)47-5)12-9-25-10-13-30(51-35)14-11-25/h10-11,13-14,20-24,32,43-44H,9,12,15-19H2,1-8H3,(H,45,46)/t32-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide?
2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide has a molecular weight of 709.88 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide is sourced from PubChem (CID 145016753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).