methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate

C30H41N3O7 — CID 45379819

IUPACmethyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C30H41N3O7/c1-29(2,3)24-25(34)33-16-21(14-23(33)26(35)38-6)40-28(37)32-15-20-12-9-11-19(22(20)17-32)10-7-8-13-30(4,5)18-39-27(36)31-24/h7,9-12,21,23-24H,8,13-18H2,1-6H3,(H,31,36)/b10-7-/t21-,23+,24-/m1/s1
InChIKeyZJESMCISILSLBM-FCKIKQPVSA-N
MW555.67 g/mol
LogP4.26
Rot. Bonds1

About methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate

methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate (PubChem CID 45379819) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
PubChem CID45379819
Molecular FormulaC30H41N3O7
Molecular Weight555.67 g/mol
Exact Mass555.29
IUPAC Namemethyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C30H41N3O7/c1-29(2,3)24-25(34)33-16-21(14-23(33)26(35)38-6)40-28(37)32-15-20-12-9-11-19(22(20)17-32)10-7-8-13-30(4,5)18-39-27(36)31-24/h7,9-12,21,23-24H,8,13-18H2,1-6H3,(H,31,36)/b10-7-/t21-,23+,24-/m1/s1
InChIKeyZJESMCISILSLBM-FCKIKQPVSA-N
XLogP4.26
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?
The IUPAC name of methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate (CID 45379819) is methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate.
What is the SMILES notation for methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?
The canonical SMILES for methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)O2.
What is the InChIKey of methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?
The InChIKey is ZJESMCISILSLBM-FCKIKQPVSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-29(2,3)24-25(34)33-16-21(14-23(33)26(35)38-6)40-28(37)32-15-20-12-9-11-19(22(20)17-32)10-7-8-13-30(4,5)18-39-27(36)31-24/h7,9-12,21,23-24H,8,13-18H2,1-6H3,(H,31,36)/b10-7-/t21-,23+,24-/m1/s1.
What are the key properties of methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?
methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate is sourced from PubChem (CID 45379819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).