(6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione

C30H48N4O5 — CID 131938111

IUPAC(6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
SMILESC=CCC(C)(C)CN1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(ccc2OC)CCC(=O)NCCC1
InChIInChI=1S/C30H48N4O5/c1-7-15-30(3,4)22-34-18-9-8-17-33(5)29(37)23(2)32-28(36)21-39-26-20-24(11-13-25(26)38-6)12-14-27(35)31-16-10-19-34/h7,11,13,20,23H,1,8-10,12,14-19,21-22H2,2-6H3,(H,31,35)(H,32,36)/t23-/m0/s1
InChIKeyLOGUMNGIYLAXBF-QHCPKHFHSA-N
MW544.74 g/mol
LogP3.17
Rot. Bonds5

About (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione

(6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione (PubChem CID 131938111) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione.

Molecular Properties

Compound Name(6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
PubChem CID131938111
Molecular FormulaC30H48N4O5
Molecular Weight544.74 g/mol
Exact Mass544.36
IUPAC Name(6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
SMILESC=CCC(C)(C)CN1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(ccc2OC)CCC(=O)NCCC1
InChIInChI=1S/C30H48N4O5/c1-7-15-30(3,4)22-34-18-9-8-17-33(5)29(37)23(2)32-28(36)21-39-26-20-24(11-13-25(26)38-6)12-14-27(35)31-16-10-19-34/h7,11,13,20,23H,1,8-10,12,14-19,21-22H2,2-6H3,(H,31,35)(H,32,36)/t23-/m0/s1
InChIKeyLOGUMNGIYLAXBF-QHCPKHFHSA-N
XLogP3.17
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione with MolForge

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Related Compounds

(6S)-24-methoxy-6,8-dimethyl-13-[(2S)-piperidine-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131941893
(6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131925301
(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131901214
(6S)-24-methoxy-6,8-dimethyl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131918264
(6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131952061
(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131934619
(6S)-13-[3-(4-fluorophenyl)propanoyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131901278
(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131929142
(3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170506806
(3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
CID 138387193
2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 171386070
(3R,8R)-25-fluoro-14-methoxy-6-(3-methylbutanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169417294

Frequently Asked Questions

What is the IUPAC name of (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?
The IUPAC name of (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione (CID 131938111) is (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione.
What is the SMILES notation for (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?
The canonical SMILES for (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione is C=CCC(C)(C)CN1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(ccc2OC)CCC(=O)NCCC1.
What is the InChIKey of (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?
The InChIKey is LOGUMNGIYLAXBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-7-15-30(3,4)22-34-18-9-8-17-33(5)29(37)23(2)32-28(36)21-39-26-20-24(11-13-25(26)38-6)12-14-27(35)31-16-10-19-34/h7,11,13,20,23H,1,8-10,12,14-19,21-22H2,2-6H3,(H,31,35)(H,32,36)/t23-/m0/s1.
What are the key properties of (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?
(6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione has a molecular weight of 544.74 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione is sourced from PubChem (CID 131938111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).