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

C31H45N3O8 — CID 90295682

IUPACmethyl (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
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCOCc1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C31H45N3O8/c1-30(2,3)25-26(35)34-16-22(14-24(34)27(36)39-6)42-29(38)33-15-20-10-9-11-21(23(20)17-33)18-40-13-8-7-12-31(4,5)19-41-28(37)32-25/h9-11,22,24-25H,7-8,12-19H2,1-6H3,(H,32,37)/t22-,24?,25-/m1/s1
InChIKeyYORPWOFZVCXBRE-HADLQSQHSA-N
MW587.71 g/mol
LogP4.15
Rot. Bonds1

About 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

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 (PubChem CID 90295682) has the molecular formula C31H45N3O8 and a molecular weight of 587.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90295682
Molecular FormulaC31H45N3O8
Molecular Weight587.71 g/mol
Exact Mass587.32
IUPAC Namemethyl (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
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCOCc1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C31H45N3O8/c1-30(2,3)25-26(35)34-16-22(14-24(34)27(36)39-6)42-29(38)33-15-20-10-9-11-21(23(20)17-33)18-40-13-8-7-12-31(4,5)19-41-28(37)32-25/h9-11,22,24-25H,7-8,12-19H2,1-6H3,(H,32,37)/t22-,24?,25-/m1/s1
InChIKeyYORPWOFZVCXBRE-HADLQSQHSA-N
XLogP4.15
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

(1R,21S,24S)-N-[(3S)-1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 44592433
(1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 44592434
(1R,21S,24S)-21-tert-butyl-N-[(3S)-2-hydroxyoxaborepan-3-yl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 46182134
(1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 46944862
Methyl (5R,7S,10S)-10-(1,1-dimethylethyl)-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-15,15-dimethyl-3,9,12-trioxo-3H,5H-2,23:5,8-dimethano-1H-4,13,2,8,11-benzodioxatriazacycloheneicosine-7-carboxylate
CID 45380057
(21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 44138079
(21S,24S)-N-[(3S)-1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 49769123
Methyl N-{[(2,2-dimethylhex-5-en-1-yl)oxy]carbonyl}-3-methyl-L-valyl-(4R)-4-{[(4-vinyl-1,3-dihydro-2H-isoindol-2-yl)carbonyl]oxy}-L-prolinate
CID 45379615
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
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate
CID 57407921
(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 57407922
(1R,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(11),7,9,13-tetraene-24-carboxylic acid
CID 134945595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCOCc1cccc3c1CN(C3)C(=O)O2.
What is the InChIKey of 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?
The InChIKey is YORPWOFZVCXBRE-HADLQSQHSA-N. The full InChI is InChI=1S/C31H45N3O8/c1-30(2,3)25-26(35)34-16-22(14-24(34)27(36)39-6)42-29(38)33-15-20-10-9-11-21(23(20)17-33)18-40-13-8-7-12-31(4,5)19-41-28(37)32-25/h9-11,22,24-25H,7-8,12-19H2,1-6H3,(H,32,37)/t22-,24?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 587.71 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90295682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).