(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C34H37N5O6 — CID 131948588

IUPAC(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCN1CC(=O)N[C@H]2CN(C(=O)c3ccc4c(c3)ncn4CCO)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O
InChIInChI=1S/C34H37N5O6/c1-37-20-32(41)36-29-19-38(34(43)25-9-10-30-28(18-25)35-22-39(30)14-15-40)13-12-31(29)44-21-24-5-3-7-27(17-24)45-26-6-2-4-23(16-26)8-11-33(37)42/h2-7,9-10,16-18,22,29,31,40H,8,11-15,19-21H2,1H3,(H,36,41)/t29-,31+/m0/s1
InChIKeyDVEKFZPYPOIXCM-IGYGKHONSA-N
MW611.70 g/mol
LogP3.14
Rot. Bonds3

About (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 131948588) has the molecular formula C34H37N5O6 and a molecular weight of 611.70 g/mol. Its IUPAC name is (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

Compound Name(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
PubChem CID131948588
Molecular FormulaC34H37N5O6
Molecular Weight611.70 g/mol
Exact Mass611.27
IUPAC Name(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCN1CC(=O)N[C@H]2CN(C(=O)c3ccc4c(c3)ncn4CCO)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O
InChIInChI=1S/C34H37N5O6/c1-37-20-32(41)36-29-19-38(34(43)25-9-10-30-28(18-25)35-22-39(30)14-15-40)13-12-31(29)44-21-24-5-3-7-27(17-24)45-26-6-2-4-23(16-26)8-11-33(37)42/h2-7,9-10,16-18,22,29,31,40H,8,11-15,19-21H2,1H3,(H,36,41)/t29-,31+/m0/s1
InChIKeyDVEKFZPYPOIXCM-IGYGKHONSA-N
XLogP3.14
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The IUPAC name of (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 131948588) is (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.
What is the SMILES notation for (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The canonical SMILES for (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is CN1CC(=O)N[C@H]2CN(C(=O)c3ccc4c(c3)ncn4CCO)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O.
What is the InChIKey of (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The InChIKey is DVEKFZPYPOIXCM-IGYGKHONSA-N. The full InChI is InChI=1S/C34H37N5O6/c1-37-20-32(41)36-29-19-38(34(43)25-9-10-30-28(18-25)35-22-39(30)14-15-40)13-12-31(29)44-21-24-5-3-7-27(17-24)45-26-6-2-4-23(16-26)8-11-33(37)42/h2-7,9-10,16-18,22,29,31,40H,8,11-15,19-21H2,1H3,(H,36,41)/t29-,31+/m0/s1.
What are the key properties of (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 611.70 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 131948588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).