methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate

C30H43N3O8 — CID 153139401

IUPACmethyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCOc1cccc3c1CN(C3)C1OC1O2
InChIInChI=1S/C30H43N3O8/c1-30(2,3)24-25(34)33-17-20(15-22(33)27(35)37-4)40-28-26(41-28)32-16-19-11-10-12-23(21(19)18-32)38-13-8-6-5-7-9-14-39-29(36)31-24/h10-12,20,22,24,26,28H,5-9,13-18H2,1-4H3,(H,31,36)/t20-,22?,24-,26?,28?/m1/s1
InChIKeyVYHWVHRBZXVETF-FDSKWRDLSA-N
MW573.69 g/mol
LogP3.33
Rot. Bonds1

About methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate

methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate (PubChem CID 153139401) has the molecular formula C30H43N3O8 and a molecular weight of 573.69 g/mol. Its IUPAC name is methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate
PubChem CID153139401
Molecular FormulaC30H43N3O8
Molecular Weight573.69 g/mol
Exact Mass573.31
IUPAC Namemethyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCOc1cccc3c1CN(C3)C1OC1O2
InChIInChI=1S/C30H43N3O8/c1-30(2,3)24-25(34)33-17-20(15-22(33)27(35)37-4)40-28-26(41-28)32-16-19-11-10-12-23(21(19)18-32)38-13-8-6-5-7-9-14-39-29(36)31-24/h10-12,20,22,24,26,28H,5-9,13-18H2,1-4H3,(H,31,36)/t20-,22?,24-,26?,28?/m1/s1
InChIKeyVYHWVHRBZXVETF-FDSKWRDLSA-N
XLogP3.33
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,23S)-23-tert-butyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295703
methyl (1R,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10-triene-17,1'-cyclopropane]-25-carboxylate
CID 90295677
(1R,25S)-25-tert-butyl-3,23,26-trioxo-2,12,22-trioxa-4,24,27-triazatetracyclo[25.2.1.14,7.06,11]hentriaconta-6,8,10-triene-28-carboxylic acid
CID 90295740
methyl (1R,10E,20S,23S)-20-tert-butyl-18,21-dioxo-2,17-dioxa-19,22-diazatricyclo[20.2.1.04,9]pentacosa-4,6,8,10-tetraene-23-carboxylate
CID 70899614
methyl (4R,6S,9S)-9-tert-butyl-8,11-dioxo-3,12-dioxa-7,10,22-triazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxylate
CID 86641017
methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate
CID 71499043
methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate
CID 45380171
(1R,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-18,1'-cyclopropane]-26-carboxylic acid
CID 90295666
methyl (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295682
methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate
CID 90295685
methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate
CID 143402851
(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid
CID 90992257

Frequently Asked Questions

What is the IUPAC name of methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate?
The IUPAC name of methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate (CID 153139401) is methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate.
What is the SMILES notation for methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate?
The canonical SMILES for methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate is COC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCOc1cccc3c1CN(C3)C1OC1O2.
What is the InChIKey of methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate?
The InChIKey is VYHWVHRBZXVETF-FDSKWRDLSA-N. The full InChI is InChI=1S/C30H43N3O8/c1-30(2,3)24-25(34)33-17-20(15-22(33)27(35)37-4)40-28-26(41-28)32-16-19-11-10-12-23(21(19)18-32)38-13-8-6-5-7-9-14-39-29(36)31-24/h10-12,20,22,24,26,28H,5-9,13-18H2,1-4H3,(H,31,36)/t20-,22?,24-,26?,28?/m1/s1.
What are the key properties of methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate?
methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate is sourced from PubChem (CID 153139401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).