(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C33H38N6O6 — CID 131906129

IUPAC(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCOCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3nc4ccccc4[nH]3)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C33H38N6O6/c1-42-13-14-43-25-16-23-17-26(18-25)45-24-6-4-5-22(15-24)21-44-30-19-39(20-31-36-27-7-2-3-8-28(27)37-31)12-9-29(30)38-33(41)35-11-10-34-32(23)40/h2-8,15-18,29-30H,9-14,19-21H2,1H3,(H,34,40)(H,36,37)(H2,35,38,41)/t29-,30-/m0/s1
InChIKeyOWOUWKPKXRFSOV-KYJUHHDHSA-N
MW614.70 g/mol
LogP3.58
Rot. Bonds6

About (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131906129) has the molecular formula C33H38N6O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

Compound Name(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
PubChem CID131906129
Molecular FormulaC33H38N6O6
Molecular Weight614.70 g/mol
Exact Mass614.29
IUPAC Name(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCOCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3nc4ccccc4[nH]3)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C33H38N6O6/c1-42-13-14-43-25-16-23-17-26(18-25)45-24-6-4-5-22(15-24)21-44-30-19-39(20-31-36-27-7-2-3-8-28(27)37-31)12-9-29(30)38-33(41)35-11-10-34-32(23)40/h2-8,15-18,29-30H,9-14,19-21H2,1H3,(H,34,40)(H,36,37)(H2,35,38,41)/t29-,30-/m0/s1
InChIKeyOWOUWKPKXRFSOV-KYJUHHDHSA-N
XLogP3.58
TPSA139.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione with MolForge

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Related Compounds

(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131921429
(10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131894275
3-[2-[(10S,15S)-25-(2-methoxyethoxy)-17,22-dioxo-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaen-12-yl]-2-oxoethyl]-1,1-dimethylurea
CID 131919420
(10S,15S)-25-methoxy-13-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131925912
(10S,15S)-12-(1H-imidazol-2-ylmethyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165426051
(10R,15S)-23-ethoxy-13-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131947649
(10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131949580
(10R,15S)-24-(cyclopropylmethoxy)-13-(pyrazine-2-carbonyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131937856
(10S,15S)-12-(1H-indole-6-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165425090
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-23-ethoxy-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131897921
(2R)-4-(1H-benzimidazol-2-ylmethyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]morpholine
CID 99926108
(10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131933416

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The IUPAC name of (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131906129) is (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.
What is the SMILES notation for (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The canonical SMILES for (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3nc4ccccc4[nH]3)C[C@@H]1OCc1cccc(c1)O2.
What is the InChIKey of (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The InChIKey is OWOUWKPKXRFSOV-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H38N6O6/c1-42-13-14-43-25-16-23-17-26(18-25)45-24-6-4-5-22(15-24)21-44-30-19-39(20-31-36-27-7-2-3-8-28(27)37-31)12-9-29(30)38-33(41)35-11-10-34-32(23)40/h2-8,15-18,29-30H,9-14,19-21H2,1H3,(H,34,40)(H,36,37)(H2,35,38,41)/t29-,30-/m0/s1.
What are the key properties of (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 614.70 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131906129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).