(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)

C94H123FN10O12 — CID 167634922

IUPAC(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)
SMILESCCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(NCC5CCCC(C)(F)C5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C36H49FN4O4.2C29H37N3O4/c1-4-30(44)29-19-36-15-13-27(43)12-8-6-5-7-11-25-16-26(38-21-24-10-9-14-35(3,37)18-24)17-28-33(23(2)42)39-40(34(25)28)22-32(45)41(29)31(36)20-36;2*1-4-24(35)23-15-29-12-11-21(34)10-8-6-5-7-9-20-13-18(2)14-22-27(19(3)33)30-31(28(20)22)17-26(36)32(23)25(29)16-29/h16-17,24,29,31,38H,4-15,18-22H2,1-3H3;2*13-14,23,25H,4-12,15-17H2,1-3H3/t24?,29-,31+,35?,36-;2*23-,25+,29-/m000/s1
InChIKeyOIJXWKZAVNBTDA-ITCVLITESA-N
MW1604.07 g/mol
LogP16.25
Rot. Bonds12

About (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)

(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione) (PubChem CID 167634922) has the molecular formula C94H123FN10O12 and a molecular weight of 1604.07 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione).

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)
PubChem CID167634922
Molecular FormulaC94H123FN10O12
Molecular Weight1604.07 g/mol
Exact Mass1602.93
IUPAC Name(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)
SMILESCCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(NCC5CCCC(C)(F)C5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C36H49FN4O4.2C29H37N3O4/c1-4-30(44)29-19-36-15-13-27(43)12-8-6-5-7-11-25-16-26(38-21-24-10-9-14-35(3,37)18-24)17-28-33(23(2)42)39-40(34(25)28)22-32(45)41(29)31(36)20-36;2*1-4-24(35)23-15-29-12-11-21(34)10-8-6-5-7-9-20-13-18(2)14-22-27(19(3)33)30-31(28(20)22)17-26(36)32(23)25(29)16-29/h16-17,24,29,31,38H,4-15,18-22H2,1-3H3;2*13-14,23,25H,4-12,15-17H2,1-3H3/t24?,29-,31+,35?,36-;2*23-,25+,29-/m000/s1
InChIKeyOIJXWKZAVNBTDA-ITCVLITESA-N
XLogP16.25
TPSA280.05 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.07
LogP ≤ 516.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione) (CID 167634922) is (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione).
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione) is CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCCc4cc(NCC5CCCC(C)(F)C5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)?
The InChIKey is OIJXWKZAVNBTDA-ITCVLITESA-N. The full InChI is InChI=1S/C36H49FN4O4.2C29H37N3O4/c1-4-30(44)29-19-36-15-13-27(43)12-8-6-5-7-11-25-16-26(38-21-24-10-9-14-35(3,37)18-24)17-28-33(23(2)42)39-40(34(25)28)22-32(45)41(29)31(36)20-36;2*1-4-24(35)23-15-29-12-11-21(34)10-8-6-5-7-9-20-13-18(2)14-22-27(19(3)33)30-31(28(20)22)17-26(36)32(23)25(29)16-29/h16-17,24,29,31,38H,4-15,18-22H2,1-3H3;2*13-14,23,25H,4-12,15-17H2,1-3H3/t24?,29-,31+,35?,36-;2*23-,25+,29-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione)?
(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione) has a molecular weight of 1604.07 g/mol, XLogP of 16.25, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;bis((1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione) is sourced from PubChem (CID 167634922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).