(3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

C31H31N5O6 — CID 137343378

IUPAC(3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
SMILESCOc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3ccc4nc[nH]c4c3)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C31H31N5O6/c1-40-27-12-19-4-10-26(27)41-17-30(38)32-14-20-2-7-22(8-3-20)42-28-16-36(15-25(28)35-29(37)11-5-19)31(39)21-6-9-23-24(13-21)34-18-33-23/h2-4,6-10,12-13,18,25,28H,5,11,14-17H2,1H3,(H,32,38)(H,33,34)(H,35,37)/t25-,28-/m0/s1
InChIKeyBOTMKIVADRVRFA-LSYYVWMOSA-N
MW569.62 g/mol
LogP2.60
Rot. Bonds2

About (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

(3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (PubChem CID 137343378) has the molecular formula C31H31N5O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

Molecular Properties

Compound Name(3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
PubChem CID137343378
Molecular FormulaC31H31N5O6
Molecular Weight569.62 g/mol
Exact Mass569.23
IUPAC Name(3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
SMILESCOc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3ccc4nc[nH]c4c3)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C31H31N5O6/c1-40-27-12-19-4-10-26(27)41-17-30(38)32-14-20-2-7-22(8-3-20)42-28-16-36(15-25(28)35-29(37)11-5-19)31(39)21-6-9-23-24(13-21)34-18-33-23/h2-4,6-10,12-13,18,25,28H,5,11,14-17H2,1H3,(H,32,38)(H,33,34)(H,35,37)/t25-,28-/m0/s1
InChIKeyBOTMKIVADRVRFA-LSYYVWMOSA-N
XLogP2.60
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione with MolForge

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Related Compounds

(3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137345045
(3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137343168
(3S,7S)-5-acetyl-15-methoxy-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 137343241
(3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137345009
(3R,8R)-6-[4-(difluoromethoxy)benzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170512330
(3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137344413
(3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170507761
(3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride
CID 171708967
(3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170510865
(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170505109
2-[(3R,8R)-14-methoxy-10,19-dioxo-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaen-6-yl]acetamide
CID 171386485
(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171385300

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?
The IUPAC name of (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (CID 137343378) is (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.
What is the SMILES notation for (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?
The canonical SMILES for (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3ccc4nc[nH]c4c3)C[C@@H]1NC(=O)CC2.
What is the InChIKey of (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?
The InChIKey is BOTMKIVADRVRFA-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H31N5O6/c1-40-27-12-19-4-10-26(27)41-17-30(38)32-14-20-2-7-22(8-3-20)42-28-16-36(15-25(28)35-29(37)11-5-19)31(39)21-6-9-23-24(13-21)34-18-33-23/h2-4,6-10,12-13,18,25,28H,5,11,14-17H2,1H3,(H,32,38)(H,33,34)(H,35,37)/t25-,28-/m0/s1.
What are the key properties of (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?
(3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione has a molecular weight of 569.62 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is sourced from PubChem (CID 137343378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).