(1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide

C32H42BrN5O4 — CID 163797563

IUPAC(1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1cn2c3c(cc(NCC4CCCCC4)cc13)CNCC/C=C\COC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C32H42BrN5O4/c1-21(39)26-18-37-19-29(40)38-27(31(41)36-33)14-32(15-28(32)38)20-42-11-7-3-6-10-34-17-23-12-24(13-25(26)30(23)37)35-16-22-8-4-2-5-9-22/h3,7,12-13,18,22,27-28,34-35H,2,4-6,8-11,14-17,19-20H2,1H3,(H,36,41)/b7-3-/t27-,28+,32-/m0/s1
InChIKeyNCDGHQPOEJMKNH-HBRZKRTISA-N
MW640.62 g/mol
LogP4.69
Rot. Bonds5

About (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide

(1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 163797563) has the molecular formula C32H42BrN5O4 and a molecular weight of 640.62 g/mol. Its IUPAC name is (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

Compound Name(1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide
PubChem CID163797563
Molecular FormulaC32H42BrN5O4
Molecular Weight640.62 g/mol
Exact Mass639.24
IUPAC Name(1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1cn2c3c(cc(NCC4CCCCC4)cc13)CNCC/C=C\COC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C32H42BrN5O4/c1-21(39)26-18-37-19-29(40)38-27(31(41)36-33)14-32(15-28(32)38)20-42-11-7-3-6-10-34-17-23-12-24(13-25(26)30(23)37)35-16-22-8-4-2-5-9-22/h3,7,12-13,18,22,27-28,34-35H,2,4-6,8-11,14-17,19-20H2,1H3,(H,36,41)/b7-3-/t27-,28+,32-/m0/s1
InChIKeyNCDGHQPOEJMKNH-HBRZKRTISA-N
XLogP4.69
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.62
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide?
The IUPAC name of (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide (CID 163797563) is (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide.
What is the SMILES notation for (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide?
The canonical SMILES for (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide is CC(=O)c1cn2c3c(cc(NCC4CCCCC4)cc13)CNCC/C=C\COC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide?
The InChIKey is NCDGHQPOEJMKNH-HBRZKRTISA-N. The full InChI is InChI=1S/C32H42BrN5O4/c1-21(39)26-18-37-19-29(40)38-27(31(41)36-33)14-32(15-28(32)38)20-42-11-7-3-6-10-34-17-23-12-24(13-25(26)30(23)37)35-16-22-8-4-2-5-9-22/h3,7,12-13,18,22,27-28,34-35H,2,4-6,8-11,14-17,19-20H2,1H3,(H,36,41)/b7-3-/t27-,28+,32-/m0/s1.
What are the key properties of (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide?
(1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 640.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5Z,22R,25S)-16-acetyl-N-bromo-13-(cyclohexylmethylamino)-20-oxo-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 163797563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).