(1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C31H41BrN6O4 — CID 163892161

IUPAC(1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(N4CCCC4)cc13)CCCCC(C)(C)CC(=O)NC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C31H41BrN6O4/c1-19(39)27-22-13-21(36-10-6-7-11-36)12-20-8-4-5-9-30(2,3)16-25(40)33-18-31-14-23(29(42)34-32)38(24(31)15-31)26(41)17-37(35-27)28(20)22/h12-13,23-24H,4-11,14-18H2,1-3H3,(H,33,40)(H,34,42)/t23-,24+,31-/m0/s1
InChIKeyQCLMQKZBURMVEF-JLELKNTQSA-N
MW641.61 g/mol
LogP3.88
Rot. Bonds3

About (1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 163892161) has the molecular formula C31H41BrN6O4 and a molecular weight of 641.61 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[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-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID163892161
Molecular FormulaC31H41BrN6O4
Molecular Weight641.61 g/mol
Exact Mass640.24
IUPAC Name(1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(N4CCCC4)cc13)CCCCC(C)(C)CC(=O)NC[C@@]13C[C@@H](C(=O)NBr)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C31H41BrN6O4/c1-19(39)27-22-13-21(36-10-6-7-11-36)12-20-8-4-5-9-30(2,3)16-25(40)33-18-31-14-23(29(42)34-32)38(24(31)15-31)26(41)17-37(35-27)28(20)22/h12-13,23-24H,4-11,14-18H2,1-3H3,(H,33,40)(H,34,42)/t23-,24+,31-/m0/s1
InChIKeyQCLMQKZBURMVEF-JLELKNTQSA-N
XLogP3.88
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[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-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[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-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 163892161) is (1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[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-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[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-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(N4CCCC4)cc13)CCCCC(C)(C)CC(=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-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is QCLMQKZBURMVEF-JLELKNTQSA-N. The full InChI is InChI=1S/C31H41BrN6O4/c1-19(39)27-22-13-21(36-10-6-7-11-36)12-20-8-4-5-9-30(2,3)16-25(40)33-18-31-14-23(29(42)34-32)38(24(31)15-31)26(41)17-37(35-27)28(20)22/h12-13,23-24H,4-11,14-18H2,1-3H3,(H,33,40)(H,34,42)/t23-,24+,31-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 641.61 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N-bromo-6,6-dimethyl-4,20-dioxo-13-pyrrolidin-1-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 163892161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).