(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C33H37N3O5 — CID 164698202

IUPAC(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
SMILESCc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)c3ccc(C(C)(C)C)cc3)C[C@@H]1NC2=O
InChIInChI=1S/C33H37N3O5/c1-21-5-8-24-17-29(21)40-20-30(37)34-18-22-6-13-26(14-7-22)41-28-15-16-36(19-27(28)35-31(24)38)32(39)23-9-11-25(12-10-23)33(2,3)4/h5-14,17,27-28H,15-16,18-20H2,1-4H3,(H,34,37)(H,35,38)/t27-,28-/m0/s1
InChIKeyYYIOPPJFYLCLMF-NSOVKSMOSA-N
MW555.68 g/mol
LogP4.39
Rot. Bonds1

About (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164698202) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

Compound Name(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
PubChem CID164698202
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC Name(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
SMILESCc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)c3ccc(C(C)(C)C)cc3)C[C@@H]1NC2=O
InChIInChI=1S/C33H37N3O5/c1-21-5-8-24-17-29(21)40-20-30(37)34-18-22-6-13-26(14-7-22)41-28-15-16-36(19-27(28)35-31(24)38)32(39)23-9-11-25(12-10-23)33(2,3)4/h5-14,17,27-28H,15-16,18-20H2,1-4H3,(H,34,37)(H,35,38)/t27-,28-/m0/s1
InChIKeyYYIOPPJFYLCLMF-NSOVKSMOSA-N
XLogP4.39
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione with MolForge

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Related Compounds

(3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164690271
(3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163312025
N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide
CID 163318158
4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide
CID 164699605
(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164694359
(3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164693544
(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 163307958
(3S,7S)-5-[4-(3-hydroxy-3-methylbutyl)benzoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135106869
(3R,8S)-22-methoxy-14-methyl-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 165426067
(3R,8S)-14-methoxy-6-(4-propylthiadiazole-5-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696857
(3S,8S)-14-methyl-6-(quinolin-4-ylmethyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164693998
(3S,8R)-6-(4-tert-butylbenzoyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502189

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The IUPAC name of (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164698202) is (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.
What is the SMILES notation for (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The canonical SMILES for (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)c3ccc(C(C)(C)C)cc3)C[C@@H]1NC2=O.
What is the InChIKey of (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The InChIKey is YYIOPPJFYLCLMF-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-21-5-8-24-17-29(21)40-20-30(37)34-18-22-6-13-26(14-7-22)41-28-15-16-36(19-27(28)35-31(24)38)32(39)23-9-11-25(12-10-23)33(2,3)4/h5-14,17,27-28H,15-16,18-20H2,1-4H3,(H,34,37)(H,35,38)/t27-,28-/m0/s1.
What are the key properties of (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 555.68 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164698202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).