(1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C28H36BrN5O4 — CID 163805182

IUPAC(1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1cn2c3c(cc(N)cc13)CCCCCC(C)(C)C(=O)NC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C28H36BrN5O4/c1-16(35)20-13-33-14-23(36)34-21(25(37)32-29)11-28(12-22(28)34)15-31-26(38)27(2,3)8-6-4-5-7-17-9-18(30)10-19(20)24(17)33/h9-10,13,21-22H,4-8,11-12,14-15,30H2,1-3H3,(H,31,38)(H,32,37)/t21-,22+,28-/m0/s1
InChIKeyNIKLCSFSKMVSPC-TYPXCFOJSA-N
MW586.53 g/mol
LogP3.47
Rot. Bonds2

About (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 163805182) has the molecular formula C28H36BrN5O4 and a molecular weight of 586.53 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID163805182
Molecular FormulaC28H36BrN5O4
Molecular Weight586.53 g/mol
Exact Mass585.20
IUPAC Name(1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1cn2c3c(cc(N)cc13)CCCCCC(C)(C)C(=O)NC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C28H36BrN5O4/c1-16(35)20-13-33-14-23(36)34-21(25(37)32-29)11-28(12-22(28)34)15-31-26(38)27(2,3)8-6-4-5-7-17-9-18(30)10-19(20)24(17)33/h9-10,13,21-22H,4-8,11-12,14-15,30H2,1-3H3,(H,31,38)(H,32,37)/t21-,22+,28-/m0/s1
InChIKeyNIKLCSFSKMVSPC-TYPXCFOJSA-N
XLogP3.47
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 163805182) is (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1cn2c3c(cc(N)cc13)CCCCCC(C)(C)C(=O)NC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is NIKLCSFSKMVSPC-TYPXCFOJSA-N. The full InChI is InChI=1S/C28H36BrN5O4/c1-16(35)20-13-33-14-23(36)34-21(25(37)32-29)11-28(12-22(28)34)15-31-26(38)27(2,3)8-6-4-5-7-17-9-18(30)10-19(20)24(17)33/h9-10,13,21-22H,4-8,11-12,14-15,30H2,1-3H3,(H,31,38)(H,32,37)/t21-,22+,28-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 586.53 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-amino-N-bromo-5,5-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 163805182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).