(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

C36H49FN4O4 — CID 167627760

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
SMILESCCC(=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/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/h16-17,24,29,31,38H,4-15,18-22H2,1-3H3/t24?,29-,31+,35?,36-/m0/s1
InChIKeyGQRRGQSZEHERGA-ISWBMNMRSA-N
MW620.81 g/mol
LogP6.76
Rot. Bonds6

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

(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 (PubChem CID 167627760) has the molecular formula C36H49FN4O4 and a molecular weight of 620.81 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.

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
PubChem CID167627760
Molecular FormulaC36H49FN4O4
Molecular Weight620.81 g/mol
Exact Mass620.37
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
SMILESCCC(=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/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/h16-17,24,29,31,38H,4-15,18-22H2,1-3H3/t24?,29-,31+,35?,36-/m0/s1
InChIKeyGQRRGQSZEHERGA-ISWBMNMRSA-N
XLogP6.76
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 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?
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 (CID 167627760) 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.
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?
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 is 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?
The InChIKey is GQRRGQSZEHERGA-ISWBMNMRSA-N. The full InChI is InChI=1S/C36H49FN4O4/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/h16-17,24,29,31,38H,4-15,18-22H2,1-3H3/t24?,29-,31+,35?,36-/m0/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?
(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 has a molecular weight of 620.81 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 167627760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).