(1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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

C27H34BrN5O4 — CID 163984892

IUPAC(1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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)CCCC[C@H](C)CC(=O)NC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C27H34BrN5O4/c1-15-5-3-4-6-17-8-18(29)9-19-20(16(2)34)12-32(25(17)19)13-24(36)33-21(26(37)31-28)10-27(11-22(27)33)14-30-23(35)7-15/h8-9,12,15,21-22H,3-7,10-11,13-14,29H2,1-2H3,(H,30,35)(H,31,37)/t15-,21-,22+,27-/m0/s1
InChIKeyTVKCFDLAPJAHKU-VTCGHKFKSA-N
MW572.50 g/mol
LogP3.08
Rot. Bonds2

About (1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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 163984892) has the molecular formula C27H34BrN5O4 and a molecular weight of 572.50 g/mol. Its IUPAC name is (1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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 CID163984892
Molecular FormulaC27H34BrN5O4
Molecular Weight572.50 g/mol
Exact Mass571.18
IUPAC Name(1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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)CCCC[C@H](C)CC(=O)NC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C27H34BrN5O4/c1-15-5-3-4-6-17-8-18(29)9-19-20(16(2)34)12-32(25(17)19)13-24(36)33-21(26(37)31-28)10-27(11-22(27)33)14-30-23(35)7-15/h8-9,12,15,21-22H,3-7,10-11,13-14,29H2,1-2H3,(H,30,35)(H,31,37)/t15-,21-,22+,27-/m0/s1
InChIKeyTVKCFDLAPJAHKU-VTCGHKFKSA-N
XLogP3.08
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 53.08
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,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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 163984892) is (1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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)CCCC[C@H](C)CC(=O)NC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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 TVKCFDLAPJAHKU-VTCGHKFKSA-N. The full InChI is InChI=1S/C27H34BrN5O4/c1-15-5-3-4-6-17-8-18(29)9-19-20(16(2)34)12-32(25(17)19)13-24(36)33-21(26(37)31-28)10-27(11-22(27)33)14-30-23(35)7-15/h8-9,12,15,21-22H,3-7,10-11,13-14,29H2,1-2H3,(H,30,35)(H,31,37)/t15-,21-,22+,27-/m0/s1.
What are the key properties of (1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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 572.50 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,22R,25S)-16-acetyl-13-amino-N-bromo-6-methyl-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 163984892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).