(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

C30H37N5O5 — CID 165426051

IUPAC(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
SMILESCC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(Cc3ncc[nH]3)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C30H37N5O5/c1-20(2)18-38-24-12-22-13-25(14-24)40-23-6-4-5-21(11-23)19-39-27-15-35(16-28-31-8-9-32-28)10-7-26(27)33-29(36)17-34(3)30(22)37/h4-6,8-9,11-14,20,26-27H,7,10,15-19H2,1-3H3,(H,31,32)(H,33,36)/t26-,27-/m0/s1
InChIKeyWYODHYYAVNGZKR-SVBPBHIXSA-N
MW547.66 g/mol
LogP3.60
Rot. Bonds5

About (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

(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 (PubChem CID 165426051) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165426051
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Name(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
SMILESCC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(Cc3ncc[nH]3)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C30H37N5O5/c1-20(2)18-38-24-12-22-13-25(14-24)40-23-6-4-5-21(11-23)19-39-27-15-35(16-28-31-8-9-32-28)10-7-26(27)33-29(36)17-34(3)30(22)37/h4-6,8-9,11-14,20,26-27H,7,10,15-19H2,1-3H3,(H,31,32)(H,33,36)/t26-,27-/m0/s1
InChIKeyWYODHYYAVNGZKR-SVBPBHIXSA-N
XLogP3.60
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(Cc3ncc[nH]3)C[C@@H]1OCc1cccc(c1)O2.
What is the InChIKey of (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?
The InChIKey is WYODHYYAVNGZKR-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-20(2)18-38-24-12-22-13-25(14-24)40-23-6-4-5-21(11-23)19-39-27-15-35(16-28-31-8-9-32-28)10-7-26(27)33-29(36)17-34(3)30(22)37/h4-6,8-9,11-14,20,26-27H,7,10,15-19H2,1-3H3,(H,31,32)(H,33,36)/t26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.66 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165426051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).