(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C45H56N14O8 — CID 146435674

IUPAC(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CN3CCOCC3)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C45H56N14O8/c1-6-57-33(18-26(3)52-57)42(63)50-44-48-31-20-28(40(46)61)22-35(66-15-9-11-54(5)37(60)24-55-13-16-65-17-14-55)38(31)56(44)12-8-10-30-25-67-36-23-29(41(47)62)21-32-39(36)59(30)45(49-32)51-43(64)34-19-27(4)53-58(34)7-2/h18-23,30H,6-17,24-25H2,1-5H3,(H2,46,61)(H2,47,62)(H,48,50,63)(H,49,51,64)/t30-/m0/s1
InChIKeyIOMMFFFPJIYULP-PMERELPUSA-N
MW921.03 g/mol
LogP3.11
Rot. Bonds19

About (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146435674) has the molecular formula C45H56N14O8 and a molecular weight of 921.03 g/mol. Its IUPAC name is (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID146435674
Molecular FormulaC45H56N14O8
Molecular Weight921.03 g/mol
Exact Mass920.44
IUPAC Name(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CN3CCOCC3)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C45H56N14O8/c1-6-57-33(18-26(3)52-57)42(63)50-44-48-31-20-28(40(46)61)22-35(66-15-9-11-54(5)37(60)24-55-13-16-65-17-14-55)38(31)56(44)12-8-10-30-25-67-36-23-29(41(47)62)21-32-39(36)59(30)45(49-32)51-43(64)34-19-27(4)53-58(34)7-2/h18-23,30H,6-17,24-25H2,1-5H3,(H2,46,61)(H2,47,62)(H,48,50,63)(H,49,51,64)/t30-/m0/s1
InChIKeyIOMMFFFPJIYULP-PMERELPUSA-N
XLogP3.11
TPSA266.90 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.03
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146435674) is (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CN3CCOCC3)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.
What is the InChIKey of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is IOMMFFFPJIYULP-PMERELPUSA-N. The full InChI is InChI=1S/C45H56N14O8/c1-6-57-33(18-26(3)52-57)42(63)50-44-48-31-20-28(40(46)61)22-35(66-15-9-11-54(5)37(60)24-55-13-16-65-17-14-55)38(31)56(44)12-8-10-30-25-67-36-23-29(41(47)62)21-32-39(36)59(30)45(49-32)51-43(64)34-19-27(4)53-58(34)7-2/h18-23,30H,6-17,24-25H2,1-5H3,(H2,46,61)(H2,47,62)(H,48,50,63)(H,49,51,64)/t30-/m0/s1.
What are the key properties of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 921.03 g/mol, XLogP of 3.11, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146435674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).